Molecule,CMNPD ID,IUPAC Name,Species,Name,Canonical SMILES,Formula,MW,#Heavy atoms,#Aromatic heavy atoms,Fraction Csp3,#Rotatable bonds,#H-bond acceptors,#H-bond donors,MR,TPSA,iLOGP,XLOGP3,WLOGP,MLOGP,Silicos-IT Log P,Consensus Log P,ESOL Log S,ESOL Solubility (mg/ml),ESOL Solubility (mol/l),ESOL Class,Ali Log S,Ali Solubility (mg/ml),Ali Solubility (mol/l),Ali Class,Silicos-IT LogSw,Silicos-IT Solubility (mg/ml),Silicos-IT Solubility (mol/l),Silicos-IT class,GI absorption,BBB permeant,Pgp substrate,CYP1A2 inhibitor,CYP2C19 inhibitor,CYP2C9 inhibitor,CYP2D6 inhibitor,CYP3A4 inhibitor,log Kp (cm/s),Lipinski #violations,Ghose #violations,Veber #violations,PAINS #alerts,Leadlikeness #violations,Egan #violations,Muegge #violations,Bioavailability Score,Brenk #alerts,Synthetic Accessibility
Molecule 1,CMNPD427,"(10E,14E)-12-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-5-one",Halidrys siliquosa,No Data,COc1cc(C/C=C(/CC(C=C(CCCC(C(=O)CC=C(C)C)C)C)O)\C)c(c(c1)C)O,C28H42O4,442.63,32,6,0.54,13,4,2,136.16,66.76,4.29,7.2,6.63,4.26,7.65,6.01,-6.4,1.76E-04,3.97E-07,Poorly soluble,-8.42,1.67E-06,3.76E-09,Poorly soluble,-6.33,2.09E-04,4.73E-07,Poorly soluble,High,No,No,No,No,No,No,Yes,-3.89,1,3,1,0,3,1,1,0.55,1,4.74
Molecule 2,CMNPD428,"(2E,6E)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione","	
Halidrys siliquosa",No Data,COc1cc(C/C=C(/CC(=O)C=C(CCCC(C(=O)CC=C(C)C)C)C)\C)c(c(c1)C)O,C28H40O4,440.61,32,6,0.5,13,4,1,135.2,63.6,4.51,7.15,6.84,4.19,7.97,6.13,-6.36,1.94E-04,4.39E-07,Poorly soluble,-8.31,2.18E-06,4.94E-09,Poorly soluble,-6.8,6.95E-05,1.58E-07,Poorly soluble,Low,No,No,No,No,No,No,Yes,-3.91,1,3,1,0,3,1,1,0.55,2,4.4
Molecule 3,CMNPD429,"(2E,6Z)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione",Halidrys siliquosa,No Data,COc1cc(C/C=C(/CC(=O)C=C(CCCC(C(=O)CC=C(C)C)C)C)\C)c(c(c1)C)O,C28H40O4,440.61,32,6,0.5,13,4,1,135.2,63.6,4.51,7.15,6.84,4.19,7.97,6.13,-6.36,1.94E-04,4.39E-07,Poorly soluble,-8.31,2.18E-06,4.94E-09,Poorly soluble,-6.8,6.95E-05,1.58E-07,Poorly soluble,Low,No,No,No,No,No,No,Yes,-3.91,1,3,1,0,3,1,1,0.55,2,4.4
Molecule 4,CMNPD430,"(5R,6R,10E,14E)-5-hydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-4,12-dione","	
Halidrys siliquosa",No Data,COc1cc(C/C=C(/CC(=O)C=C(CCC[C@H]([C@H](C(=O)C=C(C)C)O)C)C)\C)c(c(c1)C)O,C28H40O5,456.61,33,6,0.5,13,5,2,136.36,83.83,4.5,6.67,5.81,3.36,7.22,5.51,-6.15,3.24E-04,7.09E-07,Poorly soluble,-8.23,2.67E-06,5.85E-09,Poorly soluble,-5.86,6.38E-04,1.40E-06,Moderately soluble,High,No,No,No,No,Yes,No,Yes,-4.35,0,3,1,0,3,0,1,0.55,2,4.74
Molecule 5,CMNPD431,"(2E,6E,11R,12R)-12-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-5-one",Halidrys siliquosa,No Data,COc1cc(C/C=C(/CC(=O)C=C(CCC[C@H]([C@@H](CC=C(C)C)O)C)C)\C)c(c(c1)C)O,C28H42O4,442.63,32,6,0.54,13,4,2,136.16,66.76,4.7,7.46,6.63,4.26,7.65,6.14,-6.56,1.21E-04,2.72E-07,Poorly soluble,-8.69,8.95E-07,2.02E-09,Poorly soluble,-6.33,2.09E-04,4.73E-07,Poorly soluble,High,No,No,No,No,No,No,Yes,-3.7,1,3,1,0,3,1,1,0.55,2,4.77
Molecule 6,CMNPD432,"(2E,6Z,11R,12S)-12-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-5-one",Halidrys siliquosa,No Data,COc1cc(C/C=C(/CC(=O)C=C(CCC[C@H]([C@H](CC=C(C)C)O)C)C)\C)c(c(c1)C)O,C28H42O4,442.63,32,6,0.54,13,4,2,136.16,66.76,5.35,7.46,6.63,4.26,7.65,6.27,-6.56,1.21E-04,2.72E-07,Poorly soluble,-8.69,8.95E-07,2.02E-09,Poorly soluble,-6.33,2.09E-04,4.73E-07,Poorly soluble,High,No,No,No,No,No,No,Yes,-3.7,1,3,1,0,3,1,1,0.55,2,4.77
Molecule 7,CMNPD17804,"(3E,9R)-9-hydroxy-1-(6-methoxy-2,8-dimethylchromen-2-yl)-4,8,12-trimethyltrideca-3,11-diene-2,10-dione",Halidrys siliquosa,No Data,COc1cc(C)c2c(c1)C=CC(O2)(C)CC(=O)C=C(CCCC([C@H](C(=O)C=C(C)C)O)C)C,C28H38O5,454.6,33,6,0.5,11,5,1,134.74,72.83,4.56,6.05,5.67,2.96,6.85,5.22,-5.88,6.01E-04,1.32E-06,Moderately soluble,-7.36,1.99E-05,4.38E-08,Poorly soluble,-6.03,4.26E-04,9.38E-07,Poorly soluble,High,No,Yes,No,No,No,Yes,Yes,-4.78,0,3,1,0,3,0,1,0.55,1,5.52
Molecule 8,CMNPD17805,"(2E,6Z)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione","	
Halidrys siliquosa",No Data,COc1cc(CC=C(CC(=O)C=C(CCCC(C(=O)C(C=C(C)C)O)C)C)C)c(c(c1)C)O,C28H40O5,456.61,33,6,0.5,13,5,2,136.36,83.83,4.12,6.6,5.81,3.36,7.22,5.42,-6.11,3.58E-04,7.84E-07,Poorly soluble,-8.16,3.16E-06,6.91E-09,Poorly soluble,-5.86,6.38E-04,1.40E-06,Moderately soluble,High,No,No,No,No,Yes,No,Yes,-4.4,0,3,1,0,3,0,1,0.55,2,4.7
Molecule 9,CMNPD17806,"(2E,6E,13R)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione",Halidrys siliquosa,No Data,COc1cc(CC=C(CC(=O)C=C(CCCC(C(=O)[C@@H](C=C(C)C)O)C)C)C)c(c(c1)C)O,C28H40O5,456.61,33,6,0.5,13,5,2,136.36,83.83,4.28,6.6,5.81,3.36,7.22,5.45,-6.11,3.58E-04,7.84E-07,Poorly soluble,-8.16,3.16E-06,6.91E-09,Poorly soluble,-5.86,6.38E-04,1.40E-06,Moderately soluble,High,No,No,No,No,Yes,No,Yes,-4.4,0,3,1,0,3,0,1,0.55,2,4.7
Molecule 10,CMNPD17807,"(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione",Halidrys siliquosa,No Data,COc1cc(CC=C(CC(=O)C=C(CCCC(C(=O)[C@H](C=C(C)C)O)C)C)C)c(c(c1)C)O,C28H40O5,456.61,33,6,0.5,13,5,2,136.36,83.83,4.12,6.6,5.81,3.36,7.22,5.42,-6.11,3.58E-04,7.84E-07,Poorly soluble,-8.16,3.16E-06,6.91E-09,Poorly soluble,-5.86,6.38E-04,1.40E-06,Moderately soluble,High,No,No,No,No,Yes,No,Yes,-4.4,0,3,1,0,3,0,1,0.55,2,4.7
Molecule 11,CMNPD2619,"(2R,3R,4S,5S)-2-(2,3-dihydroxypropoxy)-5-(dimethylarsorylmethyl)oxolane-3,4-diol",Saccharina japonica,No Data,OCC(CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C)O,C10H21AsO7,328.19,18,0,1,6,7,4,62.38,116.45,0,-1.96,-1.56,-2.39,-1.9,-1.56,-0.24,1.87E+02,5.70E-01,Very soluble,0.04,3.58E+02,1.09E+00,Highly soluble,0.57,1.22E+03,3.72E+00,Soluble,High,No,Yes,No,No,No,No,No,-9.69,0,1,0,0,0,0,0,0.55,1,5.3
Molecule 12,CMNPD30988,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetradecanoate",Saccharina japonica,assugpl 692,CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C27H54AsO13P,692.61,42,0,0.96,26,13,5,157.38,208.32,0,3,3.19,-0.73,2.58,1.61,-4.31,3.41E-02,4.92E-05,Moderately soluble,-7.04,6.33E-05,9.14E-08,Poorly soluble,-3.74,1.27E-01,1.83E-04,Soluble,Low,No,No,No,No,No,No,No,-8.39,2,3,2,0,2,1,4,0.11,2,7.61
Molecule 13,CMNPD30989,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentadecanoate",Saccharina japonica,assugpl 706,CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C28H56AsO13P,706.63,43,0,0.96,27,13,5,162.19,208.32,0,3.54,3.58,-0.53,3.01,1.92,-4.67,1.51E-02,2.14E-05,Moderately soluble,-7.6,1.78E-05,2.52E-08,Poorly soluble,-4.12,5.34E-02,7.55E-05,Moderately soluble,Low,No,No,No,No,No,No,No,-8.1,2,3,2,0,3,1,4,0.11,2,7.74
Molecule 14,CMNPD30990,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate",Saccharina japonica,assugpl 720,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C29H58AsO13P,720.66,44,0,0.97,28,13,5,167,208.32,0,4.08,3.97,-0.33,3.44,2.23,-5.03,6.72E-03,9.32E-06,Moderately soluble,-8.16,4.99E-06,6.92E-09,Poorly soluble,-4.51,2.25E-02,3.12E-05,Moderately soluble,Low,No,No,No,No,No,No,No,-7.8,2,3,2,0,3,1,4,0.11,2,7.86
Molecule 15,CMNPD30991,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptadecanoate",Saccharina japonica,assugpl 734,CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C30H60AsO13P,734.68,45,0,0.97,29,13,5,171.81,208.32,0,4.63,4.36,-0.14,3.87,2.54,-5.4,2.94E-03,4.00E-06,Moderately soluble,-8.73,1.37E-06,1.86E-09,Poorly soluble,-4.89,9.49E-03,1.29E-05,Moderately soluble,Low,No,No,No,No,No,No,No,-7.49,2,3,2,0,3,1,4,0.11,2,7.99
Molecule 16,CMNPD30992,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (2E,4E,6E)-octadeca-2,4,6-trienoate",Saccharina japonica,assugpl 742,CCCCCCCCCCCC=CC=CC=CC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C31H56AsO13P,742.66,46,0,0.77,27,13,5,175.19,208.32,0,4.17,4.07,-0.21,3.76,2.36,-5.29,3.81E-03,5.13E-06,Moderately soluble,-8.25,4.15E-06,5.58E-09,Poorly soluble,-3.12,5.59E-01,7.53E-04,Soluble,Low,No,Yes,No,No,No,No,No,-7.87,2,3,2,0,3,1,4,0.11,4,7.95
Molecule 17,CMNPD30993,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-octadec-2-enoate",Saccharina japonica,assugpl 746,CCCCCCCCCCCCCCCC=CC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C31H60AsO13P,746.7,46,0,0.9,29,13,5,176.14,208.32,0,5.05,4.52,-0.04,4.12,2.73,-5.74,1.37E-03,1.83E-06,Moderately soluble,-9.17,5.09E-07,6.82E-10,Poorly soluble,-4.56,2.08E-02,2.78E-05,Moderately soluble,Low,No,No,No,No,No,No,No,-7.27,2,3,2,0,3,1,5,0.11,3,8.01
Molecule 18,CMNPD30994,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate",Saccharina japonica,assugpl 748,CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C31H62AsO13P,748.71,46,0,0.97,30,13,5,176.61,208.32,0,5.17,4.75,0.05,4.3,2.85,-5.76,1.30E-03,1.74E-06,Moderately soluble,-9.29,3.83E-07,5.12E-10,Poorly soluble,-5.27,4.00E-03,5.35E-06,Moderately soluble,Low,No,No,No,No,No,No,No,-7.2,2,3,2,0,3,1,5,0.11,2,8.12
Molecule 19,CMNPD30995,"[3-[[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate",Saccharina japonica,assugpl 776,CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(COC1OC(C(C1O)O)C[As](=O)(C)C)O)O)O,C33H66AsO13P,776.76,48,0,0.97,32,13,5,186.23,208.32,0,6.25,5.53,0.42,5.16,3.47,-6.48,2.56E-04,3.30E-07,Poorly soluble,-10.41,3.01E-08,3.88E-11,Insoluble,-6.04,7.13E-04,9.18E-07,Poorly soluble,Low,No,No,No,No,No,No,No,-6.6,2,3,2,0,3,1,5,0.11,2,8.38
Molecule 20,CMNPD589,"(3E,5Z,8Z)-undeca-1,3,5,8-tetraene",Ascophyllum nodosum,finavarrene,CCC=CCC=CC=CC=C,C11H16,148.24,11,0,0.27,5,0,0,53.09,0,3.25,4.09,3.64,3.76,3.45,3.64,-3.01,1.46E-01,9.87E-04,Soluble,-3.8,2.37E-02,1.60E-04,Soluble,-1.77,2.51E+00,1.69E-02,Soluble,Low,Yes,No,No,No,No,No,No,-4.3,0,1,0,0,2,0,2,0.55,2,3.87
Molecule 21,CMNPD1846,sodium;[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl] sulfate,Ascophyllum nodosum,"3,4-dihydroxy-L-phenylalanine 3-sulphate",OC(=O)C(Cc1ccc(c(c1)OS(=O)(=O)[O-])O)N.[Na+],C9H10NNaO7S,299.23,19,6,0.22,5,8,3,57.89,158.36,-10.24,-3.46,0.27,-2.8,-1.54,-3.55,0.58,1.14E+03,3.81E+00,Highly soluble,0.71,1.55E+03,5.17E+00,Highly soluble,-0.38,1.25E+02,4.17E-01,Soluble,Low,No,Yes,No,No,No,No,No,-10.58,0,0,1,0,0,1,2,0.55,2,2.66
Molecule 22,CMNPD408,2-[(2-hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid,Sargassum fulvellum,No Data,CCCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(=C)C(=O)O)O,C27H50O6,470.68,33,0,0.85,26,6,2,136.73,93.06,5.51,8.81,6.59,3.85,7.93,6.54,-6.59,1.20E-04,2.56E-07,Poorly soluble,-10.65,1.06E-08,2.25E-11,Insoluble,-7.34,2.13E-05,4.52E-08,Poorly soluble,Low,No,No,Yes,Yes,No,No,Yes,-2.92,0,3,1,0,3,1,2,0.56,1,4.97
Molecule 23,CMNPD12521,"[(2R,3aS,6S,7aS)-2,3a-dihydroxy-4,4,7a-trimethyl-3-oxo-6,7-dihydro-5H-1-benzofuran-6-yl] acetate",Undaria pinnatifida,No Data,CC(=O)O[C@H]1CC(C)(C)[C@@]2([C@@](C1)(C)O[C@H](C2=O)O)O,C13H20O6,272.29,19,0,0.85,2,6,2,65.09,93.06,2.11,0.23,0.15,-0.04,0.92,0.67,-1.54,7.83E+00,2.88E-02,Very soluble,-1.74,4.91E+00,1.80E-02,Very soluble,-1.32,1.30E+01,4.78E-02,Soluble,High,No,No,No,No,No,No,No,-7.8,0,0,0,0,0,0,0,0.55,0,4.22
Molecule 24,CMNPD12522,"(3aR,6S,7aS)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one",Undaria pinnatifida,No Data,O[C@H]1CC(C)(C)[C@]2([C@@](C1)(C)OC(=O)C2)O,C11H18O4,214.26,15,0,0.91,0,4,2,54.19,66.76,1.6,0.33,0.6,0.75,1.36,0.93,-1.38,9.01E+00,4.20E-02,Very soluble,-1.3,1.08E+01,5.06E-02,Very soluble,-1.48,7.06E+00,3.30E-02,Soluble,High,No,No,No,No,No,No,No,-7.37,0,0,0,0,1,0,0,0.55,0,3.56
Molecule 25,CMNPD12523,"(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one",Undaria pinnatifida,No Data,O[C@H]1CC(C)(C)[C@@]2([C@](C1)(C)OC(=O)C2)O,C11H18O4,214.26,15,0,0.91,0,4,2,54.19,66.76,1.74,0.33,0.6,0.75,1.36,0.96,-1.38,9.01E+00,4.20E-02,Very soluble,-1.3,1.08E+01,5.06E-02,Very soluble,-1.48,7.06E+00,3.30E-02,Soluble,High,No,No,No,No,No,No,No,-7.37,0,0,0,0,1,0,0,0.55,0,3.56
Molecule 26,CMNPD1624,"[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] hydrogen sulfate",Sargassum fusiforme,No Data,OC(COS(=O)(=O)O)CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C,C10H21AsO10S,408.25,22,0,1,8,10,4,72.84,168.2,0,-2.34,-0.65,-2.9,-3.32,-1.84,-0.37,1.75E+02,4.28E-01,Very soluble,-0.66,9.03E+01,2.21E-01,Very soluble,0.96,3.76E+03,9.20E+00,Soluble,Low,No,Yes,No,No,No,No,No,-10.45,0,1,1,0,2,1,2,0.11,2,5.49
Molecule 27,CMNPD2616,"3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid",Sargassum fusiforme,No Data,OC(CS(=O)(=O)O)CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C,C10H21AsO9S,392.25,21,0,1,7,9,4,71.76,158.97,0,-2.39,-0.59,-2.54,-2.92,-1.69,-0.3,1.95E+02,4.96E-01,Very soluble,-0.41,1.53E+02,3.90E-01,Very soluble,0.69,1.93E+03,4.91E+00,Soluble,Low,No,Yes,No,No,No,No,No,-10.39,0,1,1,0,1,1,2,0.11,2,5.36
Molecule 28,CMNPD2617,"2,3-dihydroxypropyl [3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl] phosphate",Sargassum fusiforme,No Data,OCC(COP(=O)(OCC(CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C)O)[O-])O,C13H27AsO12P,481.24,27,0,1,12,12,5,88.43,205.08,0,-3.82,-1.63,-3.88,-2.94,-2.45,0.37,1.14E+03,2.37E+00,Highly soluble,0.11,6.14E+02,1.28E+00,Highly soluble,1.5,1.51E+04,3.13E+01,Soluble,Low,No,Yes,No,No,No,No,No,-11.95,1,2,2,0,2,1,3,0.11,2,6.1
Molecule 29,CMNPD2618,"2-amino-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxypropane-1-sulfonic acid",Sargassum fusiforme,No Data,NC(CS(=O)(=O)O)CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C,C10H22AsNO8S,391.27,21,0,1,7,9,4,73.3,164.76,0,-4.92,-0.62,-2.54,-3.15,-2.25,1.3,7.73E+03,1.98E+01,Highly soluble,2.09,4.86E+04,1.24E+02,Highly soluble,0.47,1.17E+03,2.98E+00,Soluble,Low,No,Yes,No,No,No,No,No,-12.18,0,1,1,0,1,1,2,0.55,2,5.32
Molecule 30,CMNPD16752,"2-[2-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-4,6-dihydroxyphenyl]benzene-1,3,5-triol",Ecklonia cava,fucodiphlorethol G,Oc1cc(O)c(c(c1)Oc1c(O)cc(cc1O)O)Oc1cc(O)cc(c1c1c(O)cc(cc1O)O)O,C24H18O12,498.39,36,24,0,5,12,10,125.14,220.76,1.26,3.05,3.99,0,0.89,1.84,-5.01,4.82E-03,9.66E-06,Moderately soluble,-7.35,2.22E-05,4.44E-08,Poorly soluble,-3.5,1.56E-01,3.13E-04,Soluble,Low,No,No,No,No,Yes,No,No,-7.17,2,1,1,0,1,1,3,0.17,0,3.47
Molecule 31,CMNPD617,"(2R,3R,5Z,8R)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine",Osmundea pinnatifida,pinnatifidenyne,CC[C@H]([C@H]1CC=CC[C@H]([C@H](O1)CC=CC#C)Cl)Br,C15H20BrClO,331.68,18,0,0.6,4,1,0,83.07,9.23,3.36,4.96,4.53,4.08,4.42,4.27,-4.76,5.80E-03,1.75E-05,Moderately soluble,-4.89,4.25E-03,1.28E-05,Moderately soluble,-3.27,1.80E-01,5.43E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.8,0,0,0,0,1,0,1,0.55,3,4.88
Molecule 32,CMNPD618,"(2R,3R,5Z,8R)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine",Osmundea pinnatifida,pinnatifidenyne,CC[C@H]([C@H]1CC=CC[C@H]([C@H](O1)CC=CC#C)Cl)Br,C15H20BrClO,331.68,18,0,0.6,4,1,0,83.07,9.23,3.36,4.96,4.53,4.08,4.42,4.27,-4.76,5.80E-03,1.75E-05,Moderately soluble,-4.89,4.25E-03,1.28E-05,Moderately soluble,-3.27,1.80E-01,5.43E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.8,0,0,0,0,1,0,1,0.55,3,4.88
Molecule 33,CMNPD839,"(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine",Osmundea pinnatifida,cis-dihydrorhodophytin,CC[C@@H]([C@H]1CC=CC[C@@H]([C@@H](O1)CC=CC#C)Cl)Br,C15H20BrClO,331.68,18,0,0.6,4,1,0,83.07,9.23,3.71,4.96,4.53,4.08,4.42,4.34,-4.76,5.80E-03,1.75E-05,Moderately soluble,-4.89,4.25E-03,1.28E-05,Moderately soluble,-3.27,1.80E-01,5.43E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.8,0,0,0,0,1,0,1,0.55,3,4.88
Molecule 34,CMNPD1893,"1-[(1S,3S)-3-(bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylcyclohexa-1,4-diene",Osmundea pinnatifida,No Data,BrC[C@H]1CC[C@@](C1=C)(C)C1=CCC(=CC1)C,C15H21Br,281.23,16,0,0.6,2,0,0,76.18,0,3.47,4.15,5.02,4.91,4.95,4.5,-4.07,2.42E-02,8.59E-05,Moderately soluble,-3.86,3.90E-02,1.39E-04,Soluble,-4.61,6.90E-03,2.45E-05,Moderately soluble,Low,No,No,No,Yes,Yes,No,No,-5.07,1,0,0,0,1,0,1,0.55,2,4.6
Molecule 35,CMNPD1894,"1-[(1R,3S)-3-(bromomethyl)-1-methyl-2-methylidenecyclopentyl]-4-methylbenzene",Osmundea pinnatifida,No Data,BrC[C@H]1CC[C@@](C1=C)(C)c1ccc(cc1)C,C15H19Br,279.22,16,6,0.47,2,0,0,75.19,0,3.31,4.8,4.61,4.82,5.29,4.56,-4.74,5.07E-03,1.82E-05,Moderately soluble,-4.53,8.20E-03,2.94E-05,Moderately soluble,-5.96,3.08E-04,1.10E-06,Moderately soluble,Low,No,No,No,Yes,Yes,Yes,No,-4.6,1,0,0,0,1,0,1,0.55,2,3.2
Molecule 36,CMNPD1915,"(1R)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol",Osmundea pinnatifida,dehydrothyrsiferol,C=C([C@H]1CC[C@H]2[C@@](O1)(C)CC[C@H](O2)[C@@]1(C)CC[C@@H](C(O1)(C)C)Br)CC[C@H]([C@@]1(C)CC[C@@H](O1)C(O)(C)C)O,C30H51BrO6,587.63,37,0,0.93,7,6,2,152.12,77.38,5.47,4.85,5.99,2.91,6.09,5.06,-6.08,4.92E-04,8.38E-07,Poorly soluble,-6.21,3.63E-04,6.18E-07,Poorly soluble,-5.84,8.51E-04,1.45E-06,Moderately soluble,High,No,No,No,No,No,No,No,-6.44,1,4,0,0,2,1,0,0.55,2,7.06
Molecule 37,CMNPD1916,"[(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-4-hydroxy-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentyl] acetate",Osmundea pinnatifida,thyrsiferyl 18-acetate †,CC(=O)O[C@@H]([C@@]1(C)CC[C@@H](O1)C(O)(C)C)CC[C@@]([C@H]1CC[C@H]2[C@@](O1)(C)CC[C@H](O2)[C@@]1(C)CC[C@@H](C(O1)(C)C)Br)(O)C,C32H55BrO8,647.68,41,0,0.97,9,8,2,163.53,103.68,5.47,4.22,5.75,2.5,5.86,4.76,-5.92,7.78E-04,1.20E-06,Moderately soluble,-6.11,5.06E-04,7.81E-07,Poorly soluble,-5.82,9.74E-04,1.50E-06,Moderately soluble,Low,No,No,No,No,No,No,Yes,-7.25,1,4,0,0,3,0,1,0.55,1,7.24
Molecule 38,CMNPD1919,"(2R,2'R,3aS,6aS)-2',3a-dimethylspiro[5,6-dihydrofuro[2,3-d][1,3]dioxole-2,3'-oxolane]-2',6a-diol",Osmundea pinnatifida,spiro-bis-pinnaketal,C[C@]12OCC[C@]2(O)O[C@@]2(O1)CCO[C@@]2(C)O,C10H16O6,232.23,16,0,1,0,6,2,50.66,77.38,2.02,-1.04,-0.32,-0.63,0.54,0.11,-0.62,5.51E+01,2.37E-01,Very soluble,-0.1,1.86E+02,8.00E-01,Very soluble,-0.64,5.32E+01,2.29E-01,Soluble,High,No,Yes,No,Yes,No,No,No,-8.46,0,0,0,0,1,0,0,0.55,0,4.64
Molecule 39,CMNPD3200,"[(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate",Osmundea pinnatifida,"(3Z,6R,7R,9Z,12Z)-6-acetoxy-7-chloropentadeca-3,9,12-trien-1-yne",CCC=CCC=CC[C@H]([C@H](OC(=O)C)CC=CC#C)Cl,C17H23ClO2,294.82,20,0,0.47,10,2,0,86.65,26.3,3.97,4.77,4.49,4.29,5.34,4.57,-4.01,2.86E-02,9.71E-05,Moderately soluble,-5.05,2.61E-03,8.84E-06,Moderately soluble,-3.02,2.82E-01,9.55E-04,Soluble,High,Yes,No,No,Yes,Yes,No,Yes,-4.71,1,0,0,0,2,0,0,0.55,3,4.33
Molecule 40,CMNPD3216,"(10S,12R)-3-bromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecane",Osmundea pinnatifida,pinnatazane,BrC1CC23C(CC1(C)Cl)OC(C2(C)C)C[C@H]1[C@]3(C)O1,C15H22BrClO2,349.69,19,0,1,0,2,0,80.15,21.76,3.12,3.52,3.88,3.5,4.25,3.65,-4.23,2.08E-02,5.95E-05,Moderately soluble,-3.66,7.64E-02,2.18E-04,Soluble,-4.41,1.35E-02,3.87E-05,Moderately soluble,High,Yes,No,Yes,No,No,No,No,-5.93,0,0,0,0,1,0,0,0.55,2,5.84
Molecule 41,CMNPD3217,"(1R,1'S,2R,2'S,4R,6S)-2',4-dibromo-1'-chloro-1,1',3,3-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,4'-cyclohexane]",Osmundea pinnatifida,No Data,Br[C@H]1C[C@]2(CC[C@]1(C)Cl)C(C)(C)[C@H](Br)C[C@H]1[C@]2(C)O1,C15H23Br2ClO,414.6,19,0,1,0,1,0,89.05,12.53,3.3,4.94,5.27,4.78,5.29,4.71,-5.52,1.24E-03,3.00E-06,Moderately soluble,-4.94,4.75E-03,1.15E-05,Moderately soluble,-5.71,8.08E-04,1.95E-06,Moderately soluble,High,Yes,No,Yes,No,Yes,No,No,-5.32,1,0,0,0,2,0,1,0.55,2,5.25
Molecule 42,CMNPD3677,"(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine",Osmundea pinnatifida,(E)-dihydrorhodophytin,CC[C@@H]([C@H]1CC=CC[C@@H]([C@@H](O1)CC=CC#C)Cl)Br,C15H20BrClO,331.68,18,0,0.6,4,1,0,83.07,9.23,3.71,4.96,4.53,4.08,4.42,4.34,-4.76,5.80E-03,1.75E-05,Moderately soluble,-4.89,4.25E-03,1.28E-05,Moderately soluble,-3.27,1.80E-01,5.43E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.8,0,0,0,0,1,0,1,0.55,3,4.88
Molecule 43,CMNPD4755,"[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate",Osmundea pinnatifida,No Data,CCC=CCC=CC[C@@H]([C@@H](OC(=O)C)CC=CC#C)Cl,C17H23ClO2,294.82,20,0,0.47,10,2,0,86.65,26.3,4,4.77,4.49,4.29,5.34,4.58,-4.01,2.86E-02,9.71E-05,Moderately soluble,-5.05,2.61E-03,8.84E-06,Moderately soluble,-3.02,2.82E-01,9.55E-04,Soluble,High,Yes,No,No,Yes,Yes,No,Yes,-4.71,1,0,0,0,2,0,0,0.55,3,4.33
Molecule 44,CMNPD4756,"	
(3Z,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol",Osmundea pinnatifida,No Data,CCC=CCC=CC[C@@H]([C@H](C/C=C\C#C)O)Cl,C15H21ClO,252.78,17,0,0.47,8,1,1,76.92,20.23,3.13,4.19,3.92,4.01,4.72,4,-3.52,7.65E-02,3.03E-04,Soluble,-4.32,1.20E-02,4.74E-05,Moderately soluble,-2.38,1.05E+00,4.15E-03,Soluble,High,Yes,No,No,No,Yes,No,No,-4.87,0,0,0,0,2,0,1,0.55,3,4.41
Molecule 45,CMNPD4757,"(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol",Osmundea pinnatifida,No Data,CCC=CCC=CC[C@@H]([C@H](CC=CC#C)O)Cl,C15H21ClO,252.78,17,0,0.47,8,1,1,76.92,20.23,3.6,4.19,3.92,4.01,4.72,4.09,-3.52,7.65E-02,3.03E-04,Soluble,-4.32,1.20E-02,4.74E-05,Moderately soluble,-2.38,1.05E+00,4.15E-03,Soluble,High,Yes,No,No,No,Yes,No,No,-4.87,0,0,0,0,2,0,1,0.55,3,4.41
Molecule 46,CMNPD4758,"(3Z,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-ol","	
Osmundea pinnatifida",No Data,CCCCCC=CC[C@@H]([C@H](C/C=C\C#C)O)Cl,C15H23ClO,254.8,17,0,0.6,9,1,1,77.39,20.23,3.58,4.88,4.14,4.1,4.91,4.32,-3.9,3.21E-02,1.26E-04,Soluble,-5.04,2.32E-03,9.12E-06,Moderately soluble,-3.1,2.02E-01,7.93E-04,Soluble,High,Yes,No,No,No,Yes,No,No,-4.39,0,0,0,0,2,0,1,0.55,3,4.5
Molecule 47,CMNPD4759,"(3E,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-ol","	
Osmundea pinnatifida",No Data,CCCCCC=CC[C@@H]([C@H](CC=CC#C)O)Cl,C15H23ClO,254.8,17,0,0.6,9,1,1,77.39,20.23,3.59,4.88,4.14,4.1,4.91,4.32,-3.9,3.21E-02,1.26E-04,Soluble,-5.04,2.32E-03,9.12E-06,Moderately soluble,-3.1,2.02E-01,7.93E-04,Soluble,High,Yes,No,No,No,Yes,No,No,-4.39,0,0,0,0,2,0,1,0.55,3,4.5
Molecule 48,CMNPD4760,"[(3Z,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-yl] acetate","	
Osmundea pinnatifida",No Data,CCCCCC=CC[C@@H]([C@@H](OC(=O)C)CC=CC#C)Cl,C17H25ClO2,296.83,20,0,0.59,11,2,0,87.13,26.3,3.86,5.45,4.71,4.38,5.53,4.78,-4.39,1.22E-02,4.09E-05,Moderately soluble,-5.76,5.17E-04,1.74E-06,Moderately soluble,-3.74,5.41E-02,1.82E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.24,1,0,1,0,2,0,1,0.55,3,4.4
Molecule 49,CMNPD4761,"[(3E,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-yl] acetate","	
Osmundea pinnatifida",No Data,CCCCCC=CC[C@@H]([C@@H](OC(=O)C)CC=CC#C)Cl,C17H25ClO2,296.83,20,0,0.59,11,2,0,87.13,26.3,3.86,5.45,4.71,4.38,5.53,4.78,-4.39,1.22E-02,4.09E-05,Moderately soluble,-5.76,5.17E-04,1.74E-06,Moderately soluble,-3.74,5.41E-02,1.82E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.24,1,0,1,0,2,0,1,0.55,3,4.4
Molecule 50,CMNPD4762,"(2R,3S,5Z,8S,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine","	
Osmundea pinnatifida",No Data,CC[C@H]1O[C@@H](C/C=C\C#C)[C@@H](Cl)CC=CC[C@@H]1Br,C15H20BrClO,331.68,18,0,0.6,3,1,0,83.07,9.23,3.42,4.96,4.53,4.08,4.19,4.23,-4.82,4.98E-03,1.50E-05,Moderately soluble,-4.89,4.25E-03,1.28E-05,Moderately soluble,-3.27,1.80E-01,5.43E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.8,0,0,0,0,1,0,1,0.55,3,5.44
Molecule 51,CMNPD4763,"(2R,3S,5Z,8S,9S)-3-bromo-8-chloro-2-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine","	
Osmundea pinnatifida",No Data,CC[C@H]1O[C@@H](CC=CC#C)[C@@H](Cl)CC=CC[C@@H]1Br,C15H20BrClO,331.68,18,0,0.6,3,1,0,83.07,9.23,3.57,4.96,4.53,4.08,4.19,4.27,-4.82,4.98E-03,1.50E-05,Moderately soluble,-4.89,4.25E-03,1.28E-05,Moderately soluble,-3.27,1.80E-01,5.43E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.8,0,0,0,0,1,0,1,0.55,3,5.44
Molecule 52,CMNPD4791,"(1S,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol","	
Osmundea pinnatifida",pinnatifenol †,OC1CC(=C)[C@@]23C([C@@H]1OC2CC(C(C3)Br)(C)Cl)(C)C,C15H22BrClO2,349.69,19,0,0.87,0,2,1,81.83,29.46,2.74,3.28,3.64,3.35,3.76,3.36,-4.07,2.95E-02,8.42E-05,Moderately soluble,-3.57,9.34E-02,2.67E-04,Soluble,-4.11,2.69E-02,7.69E-05,Moderately soluble,High,Yes,No,No,No,No,No,No,-6.1,0,0,0,0,0,0,0,0.55,2,5.81
Molecule 53,CMNPD4792,"(1R,6S,8S,9S,11R)-8-bromo-9-chloro-11-hydroxy-1,5,5,9-tetramethylspiro[5.5]undec-3-en-2-one",Osmundea pinnatifida,pinnatifinone,O=C1C=CC([C@@]2([C@H]1C)C[C@H](Br)[C@@](C[C@H]2O)(C)Cl)(C)C,C15H22BrClO2,349.69,19,0,0.8,0,2,1,83.06,37.3,2.58,3.64,3.69,3.24,3.55,3.34,-4.3,1.75E-02,5.00E-05,Moderately soluble,-4.11,2.70E-02,7.73E-05,Moderately soluble,-4.03,3.24E-02,9.27E-05,Moderately soluble,High,Yes,No,No,No,Yes,No,No,-5.85,0,0,0,0,1,0,0,0.55,1,5.14
Molecule 54,CMNPD10245,"(2R,3R,5Z,8S,9S)-3-bromo-8-chloro-2-ethyl-9-pent-2-en-4-ynyl-2,3,4,7,8,9-hexahydrooxonine",Osmundea pinnatifida,No Data,CC[C@H]1O[C@@H](CC=CC#C)[C@@H](Cl)CC=CC[C@H]1Br,C15H20BrClO,331.68,18,0,0.6,3,1,0,83.07,9.23,3.51,4.96,4.53,4.08,4.19,4.25,-4.82,4.98E-03,1.50E-05,Moderately soluble,-4.89,4.25E-03,1.28E-05,Moderately soluble,-3.27,1.80E-01,5.43E-04,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.8,0,0,0,0,1,0,1,0.55,3,5.44
Molecule 55,CMNPD243,"2,4,6-tribromophenol",Ulva lactuca,"2,4,6-tribromophenol",Brc1cc(Br)c(c(c1)Br)O,C6H3Br3O,330.8,10,6,0,0,1,1,51.57,20.23,2.41,4.13,3.68,3.71,3.41,3.47,-4.94,3.83E-03,1.16E-05,Moderately soluble,-4.26,1.81E-02,5.47E-05,Moderately soluble,-4.35,1.47E-02,4.46E-05,Moderately soluble,High,Yes,No,Yes,No,Yes,No,No,-5.39,0,1,0,0,1,0,1,0.55,0,1.35
Molecule 56,CMNPD5336,"N-(1,3,4,5-tetrahydroxyoctadecan-2-yl)hexadecanamide",Ulva lactuca,"N-palrnitoyl-2-amino-1,3,4,5-tetrahydroxyoctadecane",CCCCCCCCCCCCCCCC(=O)NC(C(C(C(CCCCCCCCCCCCC)O)O)O)CO,C34H69NO5,571.92,40,0,0.97,32,5,5,173.2,110.02,7.64,11.06,7.73,4.17,10.03,8.13,-8.24,3.28E-06,5.73E-09,Poorly soluble,-13.34,2.62E-11,4.59E-14,Insoluble,-9.21,3.50E-07,6.12E-10,Poorly soluble,Low,No,No,No,No,No,No,No,-1.94,2,4,1,0,3,1,2,0.17,0,6.21
Molecule 57,CMNPD8032,"N-[(2R,3S,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide",Ulva lactuca,"erythro-sphinga-4,8-dien-N-palmitate",CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](C=CCCC=CCCCCCCCCC)O)CO,C34H65NO3,535.88,38,0,0.85,30,3,3,169.93,69.56,7.62,11.93,9.34,5.61,11.17,9.13,-8.7,1.07E-06,2.00E-09,Poorly soluble,-13.39,2.17E-11,4.06E-14,Insoluble,-9.68,1.12E-07,2.08E-10,Poorly soluble,Low,No,No,No,No,No,No,No,-1.1,2,4,1,0,3,1,2,0.17,1,6.09
Molecule 58,CMNPD11011,"(2R,3R,4S,5S,6R)-2-[[(3S,10R,13R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",Ulva lactuca,"3-O-?-D-glucopyranosylstigmasta-5,25-diene",CCC(C(=C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C,C35H58O6,574.83,41,0,0.89,9,6,4,165.14,99.38,4.87,7.68,5.77,3.85,5.03,5.44,-7.65,1.29E-05,2.25E-08,Poorly soluble,-9.61,1.42E-07,2.47E-10,Poorly soluble,-4.42,2.20E-02,3.83E-05,Moderately soluble,High,No,Yes,No,No,No,No,No,-4.35,1,4,0,0,3,0,1,0.55,1,7.93
Molecule 59,CMNPD12511,"(2S)-4-[2-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate",Ulva lactuca,No Data,CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCC[C@H]([N+](C)(C)C)C(=O)[O-])O,C28H51NO6,497.71,35,0,0.79,24,6,1,141.5,95.89,2.35,6.18,3.94,-0.53,6.48,3.69,-5.24,2.90E-03,5.82E-06,Moderately soluble,-7.98,5.24E-06,1.05E-08,Poorly soluble,-6.29,2.56E-04,5.14E-07,Poorly soluble,High,No,Yes,No,Yes,No,No,No,-4.95,0,3,1,0,3,0,2,0.55,2,5.42
Molecule 60,CMNPD12512,(2S)-4-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-(trimethylazaniumyl)butanoate,Ulva lactuca,No Data,CCCCCCCCCCCCCCCC(=O)OCC(COCC[C@H]([N+](C)(C)C)C(=O)[O-])O,C26H51NO6,473.69,33,0,0.92,24,6,1,132.83,95.89,1.54,6.72,3.6,-0.74,5.97,3.42,-5.43,1.77E-03,3.75E-06,Moderately soluble,-8.54,1.37E-06,2.90E-09,Poorly soluble,-6.95,5.36E-05,1.13E-07,Poorly soluble,High,No,Yes,No,Yes,No,No,No,-4.42,0,2,1,0,3,0,2,0.55,1,5.17
Molecule 61,CMNPD12513,"(2S)-4-[2,3-di(hexadecanoyloxy)propoxy]-2-(trimethylazaniumyl)butanoate",Ulva lactuca,No Data,CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCC[C@H]([N+](C)(C)C)C(=O)[O-],C42H81NO7,712.1,50,0,0.93,40,7,0,209.87,101.96,5.96,14.62,9.64,2.12,12.72,9.01,-10.83,1.06E-08,1.49E-11,Insoluble,-16.86,9.75E-15,1.37E-17,Insoluble,-12.95,7.99E-11,1.12E-13,Insoluble,Low,No,Yes,No,No,No,No,No,-0.26,1,4,1,0,3,1,3,0.55,2,7.25
Molecule 62,CMNPD16742,"(E)-4-[(1R,2R,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one",Ulva lactuca,No Data,CC(=O)C=C[C@@]1(O)C(C)(C)C[C@H](C[C@@]1(C)O)O,C13H22O4,242.31,17,0,0.77,2,4,3,65.52,77.76,1.91,0,0.79,0.38,1.58,0.93,-1.21,1.49E+01,6.16E-02,Very soluble,-1.18,1.59E+01,6.54E-02,Very soluble,-1.15,1.71E+01,7.05E-02,Soluble,High,No,No,No,No,No,No,No,-7.78,0,0,0,0,1,0,0,0.55,1,4.19
Molecule 63,CMNPD16743,"(E)-4-[(1S,2R,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one",Ulva lactuca,No Data,CC(=O)C=C[C@]1(O)C(C)(C)C[C@H](C[C@@]1(C)O)O,C13H22O4,242.31,17,0,0.77,2,4,3,65.52,77.76,2.06,0,0.79,0.38,1.58,0.96,-1.21,1.49E+01,6.16E-02,Very soluble,-1.18,1.59E+01,6.54E-02,Very soluble,-1.15,1.71E+01,7.05E-02,Soluble,High,No,No,No,No,No,No,No,-7.78,0,0,0,0,1,0,0,0.55,1,4.19
Molecule 64,CMNPD18906,(E)-11-oxooctadec-12-enoic acid,Ulva lactuca,No Data,CCCCCC=CC(=O)CCCCCCCCCC(=O)O,C18H32O3,296.44,21,0,0.78,15,3,1,90.14,54.37,3.39,5.68,5.29,3.59,5.54,4.7,-4.27,1.61E-02,5.42E-05,Moderately soluble,-6.59,7.67E-05,2.59E-07,Poorly soluble,-4.93,3.46E-03,1.17E-05,Moderately soluble,High,Yes,No,Yes,No,Yes,No,No,-4.08,0,0,1,0,2,0,1,0.85,1,3.16
Molecule 65,CMNPD18907,(E)-11-hydroxyoctadec-12-enoic acid,Ulva lactuca,No Data,CCCCCC=CC(CCCCCCCCCC(=O)O)O,C18H34O3,298.46,21,0,0.83,15,3,2,91.1,57.53,3.93,5.79,5.08,3.69,5.22,4.74,-4.35,1.34E-02,4.49E-05,Moderately soluble,-6.77,5.10E-05,1.71E-07,Poorly soluble,-4.46,1.04E-02,3.49E-05,Moderately soluble,High,Yes,Yes,Yes,No,Yes,Yes,No,-4.01,0,0,1,0,2,0,1,0.85,1,3.7
Molecule 66,CMNPD18908,6-hydroxyoct-7-enoic acid,Ulva lactuca,No Data,C=CC(CCCCC(=O)O)O,C8H14O3,158.19,11,0,0.62,6,3,2,43.03,57.53,1.58,0.79,1.18,0.97,1.07,1.12,-0.92,1.89E+01,1.20E-01,Very soluble,-1.58,4.17E+00,2.64E-02,Very soluble,-0.78,2.63E+01,1.66E-01,Soluble,High,Yes,No,No,No,No,No,No,-6.7,0,1,0,0,1,0,1,0.85,1,2.11
Molecule 67,CMNPD19957,"(1S,3aS,4R,8R,8aS)-1,4-dimethyl-8-propan-2-yl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-ol",Ulva lactuca,No Data,CC([C@H]1CCC[C@@]([C@@H]2[C@H]1[C@@H](C)C=C2)(C)O)C,C15H26O,222.37,16,0,0.87,1,1,1,70.72,20.23,3.07,3.94,3.63,3.67,2.83,3.43,-3.63,5.15E-02,2.32E-04,Soluble,-4.06,1.92E-02,8.62E-05,Moderately soluble,-2.28,1.16E+00,5.20E-03,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.86,0,0,0,0,2,0,1,0.55,1,4.63
Molecule 68,CMNPD19958,"[(1S,3aS,4R,8S,8aR)-8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl]methanol",Ulva lactuca,No Data,CC[C@H]1CCC[C@@]([C@@H]2[C@H]1[C@@H](C)C=C2)(C)CO,C15H26O,222.37,16,0,0.87,2,1,1,70.42,20.23,3.03,4.28,3.63,3.67,3,3.52,-3.78,3.66E-02,1.65E-04,Soluble,-4.42,8.51E-03,3.82E-05,Moderately soluble,-2.66,4.89E-01,2.20E-03,Soluble,High,Yes,No,No,Yes,Yes,No,No,-4.62,0,0,0,0,2,0,1,0.55,1,4.51
Molecule 69,CMNPD19959,"2,5,5-trimethyl-4-(4-methylpentyl)cyclohex-2-en-1-ol",Ulva lactuca,No Data,CC(CCCC1C=C(C)C(CC1(C)C)O)C,C15H28O,224.38,16,0,0.87,4,1,1,72.53,20.23,3.44,4.48,4.17,3.67,3.77,3.9,-3.79,3.64E-02,1.62E-04,Soluble,-4.62,5.32E-03,2.37E-05,Moderately soluble,-3.46,7.83E-02,3.49E-04,Soluble,High,Yes,No,No,No,No,No,No,-4.49,0,0,0,0,2,0,1,0.55,1,4.04
Molecule 70,CMNPD19960,"(1S)-3,4,5,5-tetramethyl-4-(3-methylbutyl)cyclohex-2-en-1-ol",Ulva lactuca,No Data,CC(CCC1(C)C(=C[C@H](CC1(C)C)O)C)C,C15H28O,224.38,16,0,0.87,3,1,1,72.27,20.23,3.19,4.48,4.17,3.67,3.88,3.88,-3.86,3.13E-02,1.39E-04,Soluble,-4.62,5.32E-03,2.37E-05,Moderately soluble,-3.66,4.92E-02,2.19E-04,Soluble,High,Yes,No,No,No,No,No,No,-4.49,0,0,0,0,2,0,1,0.55,1,4.04
Molecule 71,CMNPD19961,"(1R)-3,4,5,5-tetramethyl-4-(3-methylbutyl)cyclohex-2-en-1-ol",Ulva lactuca,No Data,CC(CCC1(C)C(=C[C@@H](CC1(C)C)O)C)C,C15H28O,224.38,16,0,0.87,3,1,1,72.27,20.23,3.16,4.48,4.17,3.67,3.88,3.87,-3.86,3.13E-02,1.39E-04,Soluble,-4.62,5.32E-03,2.37E-05,Moderately soluble,-3.66,4.92E-02,2.19E-04,Soluble,High,Yes,No,No,No,No,No,No,-4.49,0,0,0,0,2,0,1,0.55,1,4.04
Molecule 72,CMNPD19962,"1,5,5,6-tetramethyl-6-(3-methylbutyl)cyclohexene",Ulva lactuca,No Data,CC(CCC1(C)C(=CCCC1(C)C)C)C,C15H28,208.38,15,0,0.87,3,0,0,71.11,0,3.53,5.78,5.2,5.65,4.76,4.98,-4.58,5.54E-03,2.66E-05,Moderately soluble,-5.55,5.89E-04,2.82E-06,Moderately soluble,-4.46,7.18E-03,3.44E-05,Moderately soluble,Low,No,No,No,No,Yes,No,No,-3.47,1,0,0,0,2,0,2,0.55,1,3.88
Molecule 73,CMNPD19963,"3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one",Ulva lactuca,No Data,CCC(=O)CCC1(C)C(=CC(=O)CC1(C)C)C,C15H24O2,236.35,17,0,0.73,4,2,0,71.51,34.14,2.67,2.46,3.7,2.54,4.2,3.11,-2.59,6.06E-01,2.56E-03,Soluble,-2.82,3.57E-01,1.51E-03,Soluble,-4.27,1.27E-02,5.36E-05,Moderately soluble,High,Yes,No,No,No,No,No,No,-6,0,0,0,0,1,0,0,0.55,0,3.68
Molecule 74,CMNPD21071,(E)-heptacos-6-en-5-one,Ulva lactuca,(E)-6-heptacosen-5-one,CCCCCCCCCCCCCCCCCCCCC=CC(=O)CCCC,C27H52O,392.7,28,0,0.89,23,1,0,131.63,17.07,6.77,12.32,9.73,6.62,10.49,9.19,-8.52,1.19E-06,3.03E-09,Poorly soluble,-12.69,7.94E-11,2.02E-13,Insoluble,-9.53,1.17E-07,2.98E-10,Poorly soluble,Low,No,No,No,No,No,No,No,0.05,1,3,1,0,3,1,3,0.55,1,4.38
Molecule 75,CMNPD21072,(E)-octadec-6-en-5-ol,Ulva lactuca,(E)-6-octadecen-5-ol,CCCCCCCCCCCC=CC(CCCC)O,C18H36O,268.48,19,0,0.89,14,1,1,89.33,20.23,4.69,7.55,6.01,4.79,6.19,5.85,-5.34,1.24E-03,4.60E-06,Moderately soluble,-7.81,4.15E-06,1.55E-08,Poorly soluble,-5.48,8.87E-04,3.30E-06,Moderately soluble,High,No,No,Yes,No,Yes,No,No,-2.58,1,1,1,0,2,1,2,0.55,1,3.84
Molecule 76,CMNPD23647,(E)-9-oxooctadec-7-enoic acid,Ulva lactuca,No Data,CCCCCCCCCC(=O)C=CCCCCCC(=O)O,C18H32O3,296.44,21,0,0.78,15,3,1,90.14,54.37,3.68,5.68,5.29,3.59,5.54,4.76,-4.27,1.61E-02,5.42E-05,Moderately soluble,-6.59,7.67E-05,2.59E-07,Poorly soluble,-4.93,3.46E-03,1.17E-05,Moderately soluble,High,Yes,No,Yes,No,Yes,No,No,-4.08,0,0,1,0,2,0,1,0.85,1,3.16
Molecule 77,CMNPD23648,(E)-9-oxohexadec-7-enoic acid,Ulva lactuca,No Data,CCCCCCCC(=O)C=CCCCCCC(=O)O,C16H28O3,268.39,19,0,0.75,13,3,1,80.52,54.37,3.23,4.6,4.51,3.11,4.67,4.02,-3.54,7.67E-02,2.86E-04,Soluble,-5.47,9.17E-04,3.42E-06,Moderately soluble,-4.13,1.98E-02,7.36E-05,Moderately soluble,High,Yes,No,Yes,No,No,Yes,No,-4.67,0,0,1,0,2,0,0,0.85,1,2.93
Molecule 78,CMNPD23649,(E)-9-oxooctadec-7-enamide,Ulva lactuca,No Data,CCCCCCCCCC(=O)C=CCCCCCC(=O)N,C18H33NO2,295.46,21,0,0.78,15,2,1,91.27,60.16,3.72,5.03,4.69,3.18,5.3,4.38,-3.85,4.17E-02,1.41E-04,Soluble,-6.03,2.73E-04,9.24E-07,Poorly soluble,-5.15,2.10E-03,7.10E-06,Moderately soluble,High,Yes,No,Yes,No,No,Yes,Yes,-4.53,0,0,1,0,2,0,1,0.55,1,3.08
Molecule 79,CMNPD13369,"3-bromo-4,5-bis[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol",Rhodomela confervoides,No Data,Oc1cc(Cc2cc(O)c(c(c2Br)Br)O)c(c(c1O)Br)Cc1cc(O)c(c(c1Br)Br)O,C20H13Br5O6,748.83,31,18,0.1,4,6,6,135.99,121.38,3.28,7.09,6.91,4.78,6.34,5.68,-9.12,5.74E-07,7.67E-10,Poorly soluble,-9.46,2.61E-07,3.49E-10,Poorly soluble,-8.53,2.19E-06,2.92E-09,Poorly soluble,Low,No,Yes,No,No,Yes,No,No,-5.83,3,3,0,1,2,1,3,0.17,1,3.08
Molecule 80,CMNPD13370,"3-bromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4-(hydroxymethyl)benzene-1,2-diol",Rhodomela confervoides,No Data,OCc1c(Cc2cc(O)c(c(c2Br)Br)O)cc(c(c1Br)O)O,C14H11Br3O5,498.95,22,12,0.14,3,5,5,93.21,101.15,2.39,3.61,3.73,2.83,3.83,3.28,-5.41,1.93E-03,3.86E-06,Moderately soluble,-5.42,1.89E-03,3.79E-06,Moderately soluble,-5.23,2.94E-03,5.90E-06,Moderately soluble,High,No,No,No,No,Yes,Yes,Yes,-6.78,0,1,0,1,2,0,0,0.55,1,2.68
Molecule 81,CMNPD13371,"3-bromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4-(ethoxymethyl)benzene-1,2-diol",Rhodomela confervoides,No Data,CCOCc1c(cc(c(c1Br)O)O)Cc1cc(O)c(c(c1Br)Br)O,C16H15Br3O5,527,24,12,0.25,5,5,4,102.75,90.15,2.94,4.51,4.77,3.29,4.75,4.05,-5.99,5.41E-04,1.03E-06,Moderately soluble,-6.12,3.96E-04,7.51E-07,Poorly soluble,-6.3,2.62E-04,4.98E-07,Poorly soluble,High,No,No,No,No,Yes,Yes,No,-6.31,1,1,0,1,2,0,0,0.55,1,3.09
Molecule 82,CMNPD13372,"3-(2,3-dibromo-4,5-dihydroxyphenyl)-2-methylpropanal",Rhodomela confervoides,No Data,O=CC(Cc1cc(O)c(c(c1Br)Br)O)C,C10H10Br2O3,337.99,15,6,0.3,3,3,2,65.47,57.53,2.14,2.86,3,2.51,3.27,2.75,-3.84,4.94E-02,1.46E-04,Soluble,-3.73,6.34E-02,1.87E-04,Soluble,-3.71,6.61E-02,1.95E-04,Soluble,High,Yes,No,Yes,No,No,No,No,-6.33,0,0,0,1,0,0,0,0.55,2,2.57
Molecule 83,CMNPD13373,"3,4-dibromo-5-(3,3-dimethoxy-2-methylpropyl)benzene-1,2-diol",Rhodomela confervoides,No Data,COC(C(Cc1cc(O)c(c(c1Br)Br)O)C)OC,C12H16Br2O4,384.06,18,6,0.5,5,4,2,77.06,58.92,2.9,3.52,3.42,2.67,3.27,3.16,-4.36,1.69E-02,4.41E-05,Moderately soluble,-4.44,1.39E-02,3.62E-05,Moderately soluble,-4.03,3.58E-02,9.31E-05,Moderately soluble,High,Yes,No,Yes,No,Yes,Yes,No,-6.14,0,0,0,1,2,0,0,0.55,2,2.95
Molecule 84,CMNPD13374,"methyl 3-bromo-4,5-dihydroxybenzoate",Rhodomela confervoides,No Data,COC(=O)c1cc(O)c(c(c1)Br)O,C8H7BrO4,247.04,13,6,0.12,2,4,2,49.47,66.76,2.02,1.91,1.65,1.48,1.43,1.7,-2.78,4.06E-01,1.64E-03,Soluble,-2.94,2.87E-01,1.16E-03,Soluble,-2.18,1.62E+00,6.58E-03,Soluble,High,Yes,No,No,No,No,No,No,-6.45,0,0,0,1,1,0,0,0.55,1,1.81
Molecule 85,CMNPD13375,"3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol",Rhodomela confervoides,No Data,OCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C14H11Br3O5,498.95,22,12,0.14,3,5,5,93.21,101.15,2.7,3.61,3.73,2.83,3.83,3.34,-5.41,1.93E-03,3.86E-06,Moderately soluble,-5.42,1.89E-03,3.79E-06,Moderately soluble,-5.23,2.94E-03,5.90E-06,Moderately soluble,High,No,No,No,No,Yes,Yes,Yes,-6.78,0,1,0,1,2,0,0,0.55,1,2.66
Molecule 86,CMNPD13376,"3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol",Rhodomela confervoides,No Data,CCOCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C16H15Br3O5,527,24,12,0.25,5,5,4,102.75,90.15,2.83,4.51,4.77,3.29,4.75,4.03,-5.99,5.41E-04,1.03E-06,Moderately soluble,-6.12,3.96E-04,7.51E-07,Poorly soluble,-6.3,2.62E-04,4.98E-07,Poorly soluble,High,No,No,No,No,Yes,Yes,No,-6.31,1,1,0,1,2,0,0,0.55,1,3.04
Molecule 87,CMNPD14046,"3,4-dibromo-5-(methylsulfinylmethyl)benzene-1,2-diol",Rhodomela confervoides,No Data,CS(=O)Cc1cc(O)c(c(c1Br)Br)O,C8H8Br2O3S,344.02,14,6,0.25,2,3,2,63.94,76.74,1.91,1.65,3.22,1.96,1.83,2.11,-3.2,2.18E-01,6.34E-04,Soluble,-2.87,4.59E-01,1.33E-03,Soluble,-3.73,6.47E-02,1.88E-04,Soluble,High,Yes,No,No,No,No,No,Yes,-7.23,0,0,0,1,0,0,0,0.55,1,2.84
Molecule 88,CMNPD14047,"(E)-4-(2,3-dibromo-4,5-dihydroxyphenyl)but-3-en-2-one",Rhodomela confervoides,No Data,CC(=O)C=Cc1cc(O)c(c(c1Br)Br)O,C10H8Br2O3,335.98,15,6,0.1,2,3,2,65.79,57.53,1.82,2.7,3.12,2.42,3.1,2.63,-3.79,5.47E-02,1.63E-04,Soluble,-3.56,9.23E-02,2.75E-04,Soluble,-3.35,1.51E-01,4.50E-04,Soluble,High,Yes,No,Yes,No,Yes,No,No,-6.43,0,0,0,1,0,0,0,0.55,2,2.51
Molecule 89,CMNPD14048,"2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid",Rhodomela confervoides,No Data,COc1c(O)cc(cc1Br)C(C(=O)O)Cc1cc(O)c(c(c1Br)Br)O,C16H13Br3O6,540.98,25,12,0.19,5,6,4,102.94,107.22,2.31,4.35,4.51,3.21,4.01,3.68,-5.96,5.93E-04,1.10E-06,Moderately soluble,-6.32,2.61E-04,4.82E-07,Poorly soluble,-5.47,1.82E-03,3.36E-06,Moderately soluble,High,No,No,No,No,Yes,No,No,-6.51,1,1,0,1,2,0,0,0.56,1,3.22
Molecule 90,CMNPD14049,"methyl 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate",Rhodomela confervoides,No Data,COC(=O)C(c1cc(O)c(c(c1)Br)OC)Cc1cc(O)c(c(c1Br)Br)O,C17H15Br3O6,555.01,26,12,0.24,6,6,3,107.26,96.22,3.5,4.68,4.6,3.43,4.55,4.15,-6.17,3.71E-04,6.68E-07,Poorly soluble,-6.43,2.07E-04,3.73E-07,Poorly soluble,-6.16,3.85E-04,6.93E-07,Poorly soluble,High,No,No,No,No,Yes,No,No,-6.36,1,1,0,1,2,0,0,0.55,1,3.37
Molecule 91,CMNPD14050,"3-(2,3-dibromo-4,5-dihydroxyphenyl)-2-phenylpropanoic acid",Rhodomela confervoides,No Data,OC(=O)C(c1ccccc1)Cc1cc(O)c(c(c1Br)Br)O,C15H12Br2O4,416.06,21,12,0.13,4,4,3,86.73,77.76,1.73,4.05,4.03,3.47,3.71,3.4,-5.13,3.08E-03,7.41E-06,Moderately soluble,-5.39,1.71E-03,4.10E-06,Moderately soluble,-5.2,2.61E-03,6.27E-06,Moderately soluble,High,No,No,No,No,Yes,No,No,-5.96,0,0,0,1,2,0,0,0.56,1,2.99
Molecule 92,CMNPD14051,"2-(3-bromo-5-hydroxy-4-methoxyphenyl)-2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid",Rhodomela confervoides,No Data,COc1c(O)cc(cc1Br)C(c1cc(O)c(c(c1Br)Br)O)C(=O)O,C15H11Br3O6,526.96,24,12,0.13,4,6,4,98.13,107.22,2.37,4.06,4.32,2.98,3.62,3.47,-5.77,8.93E-04,1.69E-06,Moderately soluble,-6.02,5.08E-04,9.64E-07,Poorly soluble,-5.09,4.32E-03,8.20E-06,Moderately soluble,High,No,No,No,No,Yes,No,No,-6.63,1,1,0,1,2,0,0,0.56,1,3.09
Molecule 93,CMNPD14052,methyl 2-(3-bromo-5-hydroxy-4-methoxyphenyl)acetate,Rhodomela confervoides,No Data,COC(=O)Cc1cc(O)c(c(c1)Br)OC,C10H11BrO4,275.1,15,6,0.3,4,4,1,58.52,55.76,2.51,2.02,1.88,1.79,2.29,2.1,-2.85,3.88E-01,1.41E-03,Soluble,-2.82,4.18E-01,1.52E-03,Soluble,-3.28,1.43E-01,5.21E-04,Soluble,High,Yes,No,Yes,No,No,No,No,-6.54,0,0,0,0,0,0,0,0.55,0,2.05
Molecule 94,CMNPD14935,"methyl 1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate",Rhodomela confervoides,No Data,COC(=O)C1CCC(=O)N1Cc1cc(O)c(c(c1Br)Br)O,C13H13Br2NO5,423.05,21,6,0.38,4,5,2,85.88,87.07,1.94,1.91,1.75,1.53,2.22,1.87,-3.61,1.03E-01,2.43E-04,Soluble,-3.36,1.84E-01,4.35E-04,Soluble,-3.44,1.54E-01,3.65E-04,Soluble,High,No,No,No,Yes,No,No,No,-7.52,0,0,0,1,1,0,0,0.55,1,2.68
Molecule 95,CMNPD14936,"1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid",Rhodomela confervoides,No Data,OC(=O)C1CCC(=O)N1Cc1cc(O)c(c(c1Br)Br)O,C12H11Br2NO5,409.03,20,6,0.33,3,5,3,81.56,98.07,1.62,1.58,1.67,1.28,1.7,1.57,-3.4,1.65E-01,4.02E-04,Soluble,-3.25,2.30E-01,5.62E-04,Soluble,-2.75,7.31E-01,1.79E-03,Soluble,High,No,No,No,No,No,No,No,-7.67,0,0,0,1,1,0,0,0.56,1,2.51
Molecule 96,CMNPD14937,"methyl 1-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-5-oxopyrrolidine-2-carboxylate",Rhodomela confervoides,No Data,COC(=O)C1CCC(=O)N1Cc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C20H18Br3NO7,624.07,31,12,0.3,6,7,4,127.08,127.53,3.02,3.81,3.52,2.41,3.97,3.35,-6,6.24E-04,1.00E-06,Moderately soluble,-6.18,4.10E-04,6.56E-07,Poorly soluble,-5.83,9.32E-04,1.49E-06,Moderately soluble,High,No,No,No,Yes,No,No,Yes,-7.4,1,1,0,1,2,0,1,0.55,1,3.45
Molecule 97,CMNPD14938,"(2R,3R,4S,5R)-2-[2-[(2,3-dibromo-4,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol",Rhodomela confervoides,deoxyguanosine,OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCc1cc(O)c(c(c1Br)Br)O)nc2,C17H17Br2N5O6,547.15,30,15,0.35,5,9,6,111.51,166.01,2.3,0.93,0.32,-0.46,-0.19,0.58,-3.86,7.58E-02,1.39E-04,Soluble,-4,5.44E-02,9.94E-05,Moderately soluble,-3.24,3.13E-01,5.73E-04,Soluble,Low,No,Yes,No,No,No,No,No,-8.98,3,1,1,1,1,1,2,0.17,1,4.27
Molecule 98,CMNPD15860,"methyl 4-[(2,3-dibromo-4,5-dihydroxyphenyl)methylcarbamoylamino]butanoate",Rhodomela confervoides,No Data,COC(=O)CCCNC(=O)NCc1cc(O)c(c(c1Br)Br)O,C13H16Br2N2O5,440.08,22,6,0.38,9,5,4,87.17,107.89,1.78,1.72,2.22,1.93,2.09,1.95,-3.26,2.42E-01,5.50E-04,Soluble,-3.6,1.10E-01,2.50E-04,Soluble,-4.58,1.14E-02,2.60E-05,Moderately soluble,High,No,No,No,Yes,No,No,No,-7.76,0,0,0,1,2,0,0,0.55,1,2.41
Molecule 99,CMNPD15861,"methyl 4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl-[(2,3-dibromo-4,5-dihydroxyphenyl)methylcarbamoyl]amino]butanoate",Rhodomela confervoides,No Data,COC(=O)CCCN(C(=O)NCc1cc(O)c(c(c1Br)Br)O)Cc1cc(O)c(c(c1Br)Br)O,C20H20Br4N2O7,720,33,12,0.3,11,7,5,136.01,139.56,3.4,4.07,4.92,3.42,4.09,3.98,-6.41,2.79E-04,3.88E-07,Poorly soluble,-6.71,1.42E-04,1.97E-07,Poorly soluble,-6.99,7.42E-05,1.03E-07,Poorly soluble,Low,No,No,No,Yes,Yes,No,No,-7.8,1,2,1,1,3,1,1,0.55,1,2.99
Molecule 100,CMNPD15862,"methyl 4-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methylcarbamoylamino]butanoate",Rhodomela confervoides,No Data,COC(=O)CCCNC(=O)NCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C20H21Br3N2O7,641.1,32,12,0.3,11,7,6,128.37,148.35,3.21,3.62,3.99,2.84,3.96,3.52,-5.65,1.45E-03,2.25E-06,Moderately soluble,-6.42,2.42E-04,3.78E-07,Poorly soluble,-6.96,6.95E-05,1.08E-07,Poorly soluble,Low,No,No,No,Yes,Yes,No,No,-7.64,2,1,2,1,3,1,2,0.17,1,3.21
Molecule 101,CMNPD15863,"methyl 4-[[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]carbamoyl]amino]butanoate",Rhodomela confervoides,No Data,COC(=O)CCCNC(=O)N(Cc1cc(O)c(c(c1Br)Br)O)Cc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C27H25Br5N2O9,921.02,43,18,0.26,13,9,7,177.21,180.02,4,5.97,6.68,4.09,5.89,5.33,-8.76,1.59E-06,1.73E-09,Poorly soluble,-9.53,2.74E-07,2.97E-10,Poorly soluble,-9.28,4.81E-07,5.22E-10,Poorly soluble,Low,No,No,No,No,No,No,No,-7.68,3,3,2,1,3,2,4,0.17,1,3.9
Molecule 102,CMNPD15864,"3,4-dibromo-5-(2-hydroxyethyl)benzene-1,2-diol",Rhodomela confervoides,No Data,OCCc1cc(O)c(c(c1Br)Br)O,C8H8Br2O3,311.96,13,6,0.25,2,3,3,56.82,60.69,2.02,2.17,2.16,2.05,2.42,2.16,-3.35,1.39E-01,4.46E-04,Soluble,-3.08,2.61E-01,8.37E-04,Soluble,-3.17,2.11E-01,6.76E-04,Soluble,High,Yes,No,Yes,No,Yes,No,No,-6.66,0,0,0,1,0,0,0,0.55,1,1.87
Molecule 103,CMNPD15865,"2-(2,3-dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate",Rhodomela confervoides,No Data,Brc1c(CCOS(=O)(=O)O)cc(c(c1Br)O)O,C8H8Br2O6S,392.02,17,6,0.25,4,6,3,67.28,112.44,0.55,1.79,3.07,1.41,0.95,1.55,-3.4,1.58E-01,4.02E-04,Soluble,-3.77,6.66E-02,1.70E-04,Soluble,-2.78,6.49E-01,1.66E-03,Soluble,High,No,No,No,No,No,No,No,-7.42,0,0,0,1,1,0,0,0.56,2,2.47
Molecule 104,CMNPD15866,"2-(3-bromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate",Rhodomela confervoides,No Data,Oc1cc(CCOS(=O)(=O)O)cc(c1O)Br,C8H9BrO6S,313.12,16,6,0.25,4,6,3,59.58,112.44,2.07,1.1,2.3,0.7,0.22,1.28,-2.49,1.02E+00,3.25E-03,Soluble,-3.05,2.77E-01,8.83E-04,Soluble,-1.98,3.26E+00,1.04E-02,Soluble,High,No,No,No,No,No,No,No,-7.43,0,0,0,1,0,0,0,0.56,2,2.35
Molecule 105,CMNPD15867,"2-[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]ethyl hydrogen sulfate",Rhodomela confervoides,No Data,Oc1cc(CCOS(=O)(=O)O)c(c(c1O)Br)Cc1cc(O)c(c(c1Br)Br)O,C15H13Br3O8S,593.04,27,12,0.2,6,8,5,108.48,152.9,1.98,3.69,4.83,2.53,2.67,3.14,-5.77,9.97E-04,1.68E-06,Moderately soluble,-6.59,1.52E-04,2.56E-07,Poorly soluble,-5.18,3.89E-03,6.56E-06,Moderately soluble,Low,No,No,No,No,Yes,No,No,-7.3,1,1,1,1,2,1,1,0.11,2,3.27
Molecule 106,CMNPD16781,"7-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-3H-purine-2,6-dione",Rhodomela confervoides,No Data,O=c1[nH]c(=O)c2c([nH]1)ncn2Cc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C19H13Br3N4O6,633.04,32,21,0.11,4,7,6,127.37,164.46,2.17,3.37,3.16,1.64,4.04,2.88,-6.11,4.92E-04,7.77E-07,Poorly soluble,-6.5,1.99E-04,3.15E-07,Poorly soluble,-6.91,7.81E-05,1.23E-07,Poorly soluble,Low,No,No,Yes,No,No,No,No,-7.77,2,1,1,1,1,1,3,0.17,1,3.01
Molecule 107,CMNPD16782,"7-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3H-purine-2,6-dione",Rhodomela confervoides,No Data,O=c1[nH]c(=O)c2c([nH]1)ncn2Cc1cc(O)c(c(c1Br)Br)O,C12H8Br2N4O4,432.02,22,15,0.08,2,5,4,86.17,124,1.61,1.47,1.4,0.65,2.42,1.51,-3.82,6.58E-02,1.52E-04,Soluble,-3.68,9.01E-02,2.09E-04,Soluble,-4.53,1.29E-02,2.99E-05,Moderately soluble,High,No,No,Yes,No,No,No,No,-7.89,0,0,0,1,1,0,0,0.55,1,2.28
Molecule 108,CMNPD16783,"5-[[6-[(6-aminopurin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl]methyl]-3,4-dibromobenzene-1,2-diol",Rhodomela confervoides,No Data,Oc1c(O)cc(c(c1Br)Cc1cc(O)c(c(c1Br)Br)O)Cn1cnc2c1ncnc2N,C19H14Br3N5O4,616.06,31,21,0.11,4,7,5,126.12,150.54,2.57,3.87,4.17,2.01,3.02,3.13,-6.33,2.85E-04,4.62E-07,Poorly soluble,-6.73,1.15E-04,1.87E-07,Poorly soluble,-6.76,1.07E-04,1.74E-07,Poorly soluble,Low,No,No,Yes,No,No,No,Yes,-7.31,1,1,1,1,2,1,2,0.55,1,3.03
Molecule 109,CMNPD16784,(2S)-2-amino-3-(3-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid,Rhodomela confervoides,No Data,COc1c(O)cc(cc1Br)C[C@@H](C(=O)O)N,C10H12BrNO4,290.11,16,6,0.3,4,5,3,61.72,92.78,1.63,-1.1,1.12,-1.25,1.15,0.31,-0.96,3.19E+01,1.10E-01,Very soluble,-0.36,1.27E+02,4.38E-01,Very soluble,-2.26,1.58E+00,5.45E-03,Soluble,High,No,No,No,No,No,No,No,-8.85,0,0,0,0,0,0,0,0.55,0,2.41
Molecule 110,CMNPD16785,"(3S)-8-bromo-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid",Rhodomela confervoides,No Data,COc1c(O)cc2c(c1Br)CN[C@@H](C2)C(=O)O,C11H12BrNO4,302.12,17,6,0.36,2,5,3,68.58,78.79,1.86,-1.02,0.73,-1.37,1.54,0.35,-1.2,1.91E+01,6.31E-02,Very soluble,-0.15,2.15E+02,7.12E-01,Very soluble,-2.82,4.62E-01,1.53E-03,Soluble,High,No,No,No,No,No,No,No,-8.87,0,0,0,0,0,0,0,0.55,0,2.65
Molecule 111,CMNPD16786,"methyl (3S)-8-bromo-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate",Rhodomela confervoides,No Data,COC(=O)[C@H]1NCc2c(C1)cc(c(c2Br)OC)O,C12H14BrNO4,316.15,18,6,0.42,3,5,2,72.9,67.79,2.48,1.59,0.82,1.11,2.05,1.61,-2.85,4.46E-01,1.41E-03,Soluble,-2.62,7.50E-01,2.37E-03,Soluble,-3.51,9.75E-02,3.08E-04,Soluble,High,No,No,No,No,No,No,No,-7.1,0,0,0,0,0,0,0,0.55,0,2.76
Molecule 112,CMNPD16787,"methyl (3S)-6-bromo-8-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate",Rhodomela confervoides,No Data,COC(=O)[C@H]1NCc2c(C1)cc(c(c2O)OC)Br,C12H14BrNO4,316.15,18,6,0.42,3,5,2,72.9,67.79,2.55,1.59,0.82,1.11,2.05,1.62,-2.85,4.46E-01,1.41E-03,Soluble,-2.62,7.50E-01,2.37E-03,Soluble,-3.51,9.75E-02,3.08E-04,Soluble,High,No,No,No,No,No,No,No,-7.1,0,0,0,1,0,0,0,0.55,0,2.74
Molecule 113,CMNPD21141,"3,4-dibromo-5-(methylsulfonylmethyl)benzene-1,2-diol",Rhodomela confervoides,No Data,Brc1c(cc(c(c1Br)O)O)CS(=O)(=O)C,C8H8Br2O4S,360.02,15,6,0.25,2,4,2,64.62,82.98,1.6,1.77,3.1,1.83,1.93,2.04,-3.35,1.60E-01,4.45E-04,Soluble,-3.13,2.67E-01,7.40E-04,Soluble,-3.62,8.58E-02,2.38E-04,Soluble,High,No,No,No,No,No,No,No,-7.24,0,0,0,1,1,0,0,0.55,1,2.42
Molecule 114,CMNPD21142,"3,4-dibromo-5-(2,3-dihydroxypropoxymethyl)benzene-1,2-diol",Rhodomela confervoides,No Data,OCC(COCc1cc(O)c(c(c1Br)Br)O)O,C10H12Br2O5,372.01,17,6,0.4,5,5,4,68.68,90.15,2.02,0.94,1.34,0.92,1.95,1.43,-2.67,7.96E-01,2.14E-03,Soluble,-2.42,1.42E+00,3.80E-03,Soluble,-2.75,6.62E-01,1.78E-03,Soluble,High,No,No,No,No,No,No,No,-7.9,0,0,0,1,1,0,0,0.55,1,2.89
Molecule 115,CMNPD21143,"5-(aminomethyl)-3,4-dibromobenzene-1,2-diol",Rhodomela confervoides,No Data,NCc1cc(O)c(c(c1Br)Br)O,C7H7Br2NO2,296.94,12,6,0.14,1,3,3,53.56,66.48,1.8,1.45,1.93,1.76,1.85,1.76,-2.9,3.75E-01,1.26E-03,Soluble,-2.45,1.05E+00,3.53E-03,Soluble,-2.99,3.05E-01,1.03E-03,Soluble,High,Yes,No,No,No,No,No,Yes,-7.08,0,1,0,1,0,0,0,0.55,1,1.61
Molecule 116,CMNPD21144,"2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid",Rhodomela confervoides,No Data,OC(=O)Cc1cc(O)c(c(c1Br)Br)O,C8H6Br2O4,325.94,14,6,0.12,2,4,3,57.43,77.76,1.58,2.06,2.25,1.92,1.99,1.96,-3.34,1.48E-01,4.53E-04,Soluble,-3.32,1.55E-01,4.77E-04,Soluble,-2.71,6.41E-01,1.97E-03,Soluble,High,No,No,No,No,No,No,No,-6.83,0,0,0,1,0,0,0,0.56,1,1.94
Molecule 117,CMNPD21145,3-bromo-5-(hydroxymethyl)-2-methoxyphenol,Rhodomela confervoides,No Data,OCc1cc(O)c(c(c1)Br)OC,C8H9BrO3,233.06,12,6,0.25,2,3,2,48.78,49.69,2.05,1.34,1.5,1.34,1.87,1.62,-2.37,1.00E+00,4.29E-03,Soluble,-1.99,2.41E+00,1.03E-02,Very soluble,-2.64,5.35E-01,2.30E-03,Soluble,High,Yes,No,No,No,No,No,No,-6.77,0,0,0,0,1,0,0,0.55,0,1.64
Molecule 118,CMNPD21146,"(E)-4-(2-bromo-4,5-dihydroxyphenyl)but-3-en-2-one",Rhodomela confervoides,No Data,CC(=O)C=Cc1cc(O)c(cc1Br)O,C10H9BrO3,257.08,14,6,0.1,2,3,2,58.09,57.53,1.72,2.01,2.35,1.74,2.4,2.05,-2.89,3.35E-01,1.30E-03,Soluble,-2.85,3.67E-01,1.43E-03,Soluble,-2.53,7.60E-01,2.96E-03,Soluble,High,Yes,No,No,No,No,No,No,-6.44,0,0,0,1,0,0,0,0.55,2,2.38
Molecule 119,CMNPD22395,"(3S)-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2,5-dione",Rhodomela confervoides,No Data,O=C1NC(=O)[C@H](C1)Cc1cc(O)c(c(c1Br)Br)O,C11H9Br2NO4,379,18,6,0.27,2,4,3,75.08,86.63,1.21,1.63,1.45,1.43,2.53,1.65,-3.33,1.77E-01,4.66E-04,Soluble,-3.06,3.29E-01,8.67E-04,Soluble,-4,3.76E-02,9.91E-05,Moderately soluble,High,No,No,No,No,No,No,No,-7.45,0,0,0,1,1,0,0,0.55,2,2.54
Molecule 120,CMNPD22396,"methyl 4-[(2,3-dibromo-4,5-dihydroxyphenyl)methylamino]-4-oxobutanoate",Rhodomela confervoides,No Data,COC(=O)CCC(=O)NCc1cc(O)c(c(c1Br)Br)O,C12H13Br2NO5,411.04,20,6,0.33,7,5,3,79.18,95.86,2.32,1.46,2.04,1.67,2.44,1.99,-3.07,3.51E-01,8.55E-04,Soluble,-3.08,3.42E-01,8.33E-04,Soluble,-4.16,2.88E-02,7.00E-05,Moderately soluble,High,No,No,Yes,Yes,No,No,No,-7.77,0,0,0,1,1,0,0,0.55,1,2.15
Molecule 121,CMNPD22397,"4-[(2,3-dibromo-4,5-dihydroxyphenyl)methylamino]-4-oxobutanoic acid",Rhodomela confervoides,No Data,O=C(NCc1cc(O)c(c(c1Br)Br)O)CCC(=O)O,C11H11Br2NO5,397.02,19,6,0.27,6,5,4,74.86,106.86,1.4,1.14,1.95,1.41,1.91,1.56,-2.86,5.51E-01,1.39E-03,Soluble,-2.98,4.17E-01,1.05E-03,Soluble,-3.46,1.36E-01,3.43E-04,Soluble,High,No,No,No,No,No,No,No,-7.91,0,0,0,1,1,0,0,0.56,1,2
Molecule 122,CMNPD22398,3-bromo-5-hydroxy-4-methoxybenzamide,Rhodomela confervoides,No Data,COc1c(O)cc(cc1Br)C(=O)N,C8H8BrNO3,246.06,13,6,0.12,2,3,2,50.75,72.55,1.49,1.11,1.26,1.07,1.19,1.22,-2.27,1.31E+00,5.32E-03,Soluble,-2.23,1.46E+00,5.93E-03,Soluble,-2.4,9.84E-01,4.00E-03,Soluble,High,No,No,No,No,No,No,No,-7.01,0,0,0,0,1,0,0,0.55,0,1.67
Molecule 123,CMNPD22399,2-(3-bromo-5-hydroxy-4-methoxyphenyl)acetamide,Rhodomela confervoides,No Data,COc1c(O)cc(cc1Br)CC(=O)N,C9H10BrNO3,260.08,14,6,0.22,3,3,2,55.34,72.55,1.62,1.04,1.19,1.1,1.54,1.3,-2.23,1.54E+00,5.93E-03,Soluble,-2.15,1.82E+00,7.02E-03,Soluble,-2.8,4.12E-01,1.58E-03,Soluble,High,No,No,No,No,No,No,No,-7.15,0,0,0,0,0,0,0,0.55,0,1.87
Molecule 124,CMNPD31019,"4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl-[[(2R)-5-oxopyrrolidin-2-yl]carbamoyl]amino]butanoic acid",Rhodomela confervoides,rhodomelin A,OC(=O)CCCN(C(=O)N[C@@H]1CCC(=O)N1)Cc1cc(O)c(c(c1Br)Br)O,C16H19Br2N3O6,509.15,27,6,0.44,9,6,5,106.98,139.2,1.52,1.12,1.7,1.01,1.27,1.33,-3.27,2.72E-01,5.34E-04,Soluble,-3.64,1.18E-01,2.31E-04,Soluble,-3.91,6.24E-02,1.22E-04,Soluble,High,No,Yes,No,Yes,No,No,No,-8.61,1,1,0,1,2,1,0,0.56,1,3.3
Molecule 125,CMNPD14025,"3-bromo-4-[3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy]-5-(ethoxymethyl)benzene-1,2-diol",Leathesia marina,No Data,CCOCc1cc(Oc2c(COCC)cc(c(c2Br)O)O)c(c(c1Br)Br)O,C18H19Br3O6,571.05,27,12,0.33,8,6,3,113.46,88.38,3.71,4.49,5.65,3.18,5.25,4.45,-6.01,5.58E-04,9.77E-07,Poorly soluble,-6.07,4.90E-04,8.58E-07,Poorly soluble,-7.1,4.57E-05,8.00E-08,Poorly soluble,High,No,No,No,Yes,Yes,Yes,No,-6.6,1,2,0,1,3,0,0,0.55,1,3.31
Molecule 126,CMNPD14026,"3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol",Leathesia marina,No Data,OCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)O)OC,C15H14Br2O6,450.08,23,12,0.2,4,6,5,92.01,110.38,2.48,2.89,2.97,1.9,3.21,2.69,-4.57,1.20E-02,2.67E-05,Moderately soluble,-4.87,6.10E-03,1.35E-05,Moderately soluble,-4.56,1.25E-02,2.77E-05,Moderately soluble,High,No,No,Yes,No,Yes,Yes,Yes,-6.99,0,0,0,1,1,0,0,0.55,1,2.91
Molecule 127,CMNPD14027,"4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2,3-triol",Leathesia marina,No Data,COCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)O)O,C15H14Br2O6,450.08,23,12,0.2,4,6,5,92.27,110.38,2.37,3.1,3.32,1.9,3.21,2.78,-4.71,8.87E-03,1.97E-05,Moderately soluble,-5.09,3.69E-03,8.20E-06,Moderately soluble,-4.56,1.25E-02,2.77E-05,Moderately soluble,High,No,No,Yes,No,Yes,Yes,Yes,-6.84,0,0,0,1,1,0,0,0.55,1,3.03
Molecule 128,CMNPD14028,"3,4,7,8-tetrabromo-9,10-dimethoxy-9,10-dihydroanthracene-1,2,5,6-tetrol",Leathesia marina,No Data,COC1c2c(C(c3c1c(Br)c(c(c3O)O)Br)OC)c(Br)c(c(c2O)O)Br,C16H12Br4O6,619.88,26,12,0.25,2,6,4,109.58,99.38,3.03,4.04,4.7,2.68,4.19,3.73,-6.44,2.26E-04,3.65E-07,Poorly soluble,-5.83,9.16E-04,1.48E-06,Moderately soluble,-6.04,5.65E-04,9.12E-07,Poorly soluble,High,No,Yes,No,No,No,No,Yes,-7.21,1,1,0,1,2,0,1,0.55,1,4.01
Molecule 129,CMNPD14029,"7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol",Leathesia marina,No Data,Oc1cc2COC(c2c(c1O)Br)c1cc(O)c(c(c1Br)Br)O,C14H9Br3O5,496.93,22,12,0.14,1,5,4,91.02,90.15,2.23,3.49,3.94,2.44,3.67,3.15,-5.46,1.73E-03,3.49E-06,Moderately soluble,-5.07,4.27E-03,8.59E-06,Moderately soluble,-5.06,4.36E-03,8.77E-06,Moderately soluble,High,No,Yes,Yes,No,No,Yes,Yes,-6.85,0,1,0,1,1,0,0,0.55,1,3.22
Molecule 130,CMNPD14030,"(4aS,10aS)-6,7-dibromo-4a-hydroxy-3,8-bis(hydroxymethyl)-10a-methoxy-4H-dibenzo-p-dioxin-1-one",Leathesia marina,No Data,OCC1=CC(=O)[C@]2([C@@](C1)(O)Oc1c(O2)cc(c(c1Br)Br)CO)OC,C15H14Br2O7,466.08,24,6,0.4,3,7,3,88.78,105.45,2.66,0.31,1.25,0.8,2.49,1.5,-2.91,5.71E-01,1.22E-03,Soluble,-2.09,3.81E+00,8.18E-03,Soluble,-3.93,5.46E-02,1.17E-04,Soluble,High,No,Yes,No,Yes,No,No,No,-8.92,0,0,0,0,1,0,0,0.55,0,4.01
Molecule 131,CMNPD14031,"(E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-2-methylprop-2-enal",Leathesia marina,No Data,O=CC(=Cc1cc(O)c(c(c1Br)Br)O)C,C10H8Br2O3,335.98,15,6,0.1,2,3,2,65.79,57.53,1.89,2.86,3.12,2.42,3.1,2.68,-3.89,4.34E-02,1.29E-04,Soluble,-3.73,6.30E-02,1.87E-04,Soluble,-3.35,1.51E-01,4.50E-04,Soluble,High,Yes,No,Yes,No,Yes,No,No,-6.32,0,0,0,1,0,0,0,0.55,3,2.37
Molecule 132,CMNPD14032,"3,4-dibromo-5-(3-hydroxy-2-methylpropyl)benzene-1,2-diol",Leathesia marina,No Data,OCC(Cc1cc(O)c(c(c1Br)Br)O)C,C10H12Br2O3,340.01,15,6,0.4,3,3,3,66.44,60.69,2.07,2.96,2.79,2.6,2.96,2.68,-3.91,4.17E-02,1.23E-04,Soluble,-3.9,4.31E-02,1.27E-04,Soluble,-3.59,8.76E-02,2.58E-04,Soluble,High,Yes,No,No,No,No,Yes,No,-6.27,0,0,0,1,0,0,0,0.55,1,2.61
Molecule 133,CMNPD13339,"(1R,2S,9Z,12Z,14S,15R,16R)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one",Eisenia bicyclis,eiseniachloride A,CC[C@@H]1OC(=O)CCCCC=CCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)Cl,C18H27ClO3,326.86,22,0,0.72,1,3,1,90.71,46.53,3.19,4.37,3.99,3.43,2.66,3.53,-4.55,9.14E-03,2.79E-05,Moderately soluble,-5.06,2.83E-03,8.65E-06,Moderately soluble,-2.68,6.84E-01,2.09E-03,Soluble,High,Yes,No,No,No,Yes,No,No,-5.19,0,0,0,0,1,0,0,0.55,2,5.25
Molecule 134,CMNPD13340,"(1R,2S,12Z,14S,15R,16R)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one",Eisenia bicyclis,eiseniachloride B,CC[C@@H]1OC(=O)CCCCCCCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)Cl,C18H29ClO3,328.87,22,0,0.83,1,3,1,91.18,46.53,3.16,4.91,4.21,3.53,3.07,3.77,-4.91,4.08E-03,1.24E-05,Moderately soluble,-5.62,7.83E-04,2.38E-06,Moderately soluble,-3.15,2.35E-01,7.14E-04,Soluble,High,Yes,No,No,No,Yes,No,No,-4.82,0,0,0,0,1,0,0,0.55,2,5.31
Molecule 135,CMNPD13341,"(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one",Eisenia bicyclis,eiseniachloride C,CC[C@@H]1OC(=O)CCCCC=CCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)I,C18H27IO3,418.31,22,0,0.72,1,3,1,98.87,46.53,3.36,4.71,4.19,3.66,2.99,3.78,-5.33,1.93E-03,4.63E-06,Moderately soluble,-5.42,1.61E-03,3.84E-06,Moderately soluble,-2.94,4.77E-01,1.14E-03,Soluble,High,Yes,No,No,No,Yes,No,No,-5.51,0,0,0,0,2,0,0,0.55,3,5.23
Molecule 136,CMNPD13342,"(1R,2S,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadec-12-en-4-one",Eisenia bicyclis,eiseniaiodide A,CC[C@@H]1OC(=O)CCCCCCCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)I,C18H29IO3,420.33,22,0,0.83,1,3,1,99.35,46.53,3.23,5.25,4.41,3.75,3.39,4.01,-5.69,8.63E-04,2.05E-06,Moderately soluble,-5.98,4.44E-04,1.06E-06,Moderately soluble,-3.41,1.64E-01,3.90E-04,Soluble,High,Yes,No,No,No,Yes,No,No,-5.14,0,0,0,0,2,0,1,0.55,3,5.29
Molecule 137,CMNPD13343,"(1R,2S,8Z,11Z,14Z,16S,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one",Eisenia bicyclis,eiseniaiodide B,CC[C@@H]1OC(=O)CCCC=CCC=CCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)Cl,C20H29ClO3,352.9,24,0,0.65,1,3,1,99.85,46.53,3.34,4.91,4.55,3.79,2.73,3.86,-5.06,3.11E-03,8.81E-06,Moderately soluble,-5.62,8.40E-04,2.38E-06,Moderately soluble,-2.75,6.25E-01,1.77E-03,Soluble,High,Yes,No,No,No,Yes,No,Yes,-4.97,0,0,0,0,2,0,0,0.55,2,5.45
Molecule 138,CMNPD13344,"(1R,2S,3Z,6Z,14S,16S,18R)-18-ethyl-13,17-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one",Eisenia bicyclis,No Data,CC[C@H]1O[C@@H]2[C@@H]3[C@H]1[C@H](C2)OC(=O)CCCCC=CCC=C3,C18H26O3,290.4,21,0,0.72,1,3,0,83.72,35.53,3.41,4.09,3.79,3.2,2.56,3.41,-4.15,2.05E-02,7.06E-05,Moderately soluble,-4.54,8.35E-03,2.87E-05,Moderately soluble,-2.39,1.19E+00,4.08E-03,Soluble,High,Yes,No,No,No,Yes,No,No,-5.17,0,0,0,0,1,0,0,0.55,1,5
Molecule 139,CMNPD13345,"(5Z,8Z)-9-[(1R,3R,4S,6R,7S)-6-chloro-3-ethyl-2-oxabicyclo[2.2.1]heptan-7-yl]nona-5,8-dienoic acid",Eisenia bicyclis,No Data,CC[C@H]1O[C@@H]2[C@H]([C@@H]1C[C@H]2Cl)C=CCC=CCCCC(=O)O,C17H25ClO3,312.83,21,0,0.71,8,3,1,86.31,46.53,0,3.74,4.16,3.2,3.92,3,-3.61,7.72E-02,2.47E-04,Soluble,-4.41,1.22E-02,3.90E-05,Moderately soluble,-2.69,6.36E-01,2.03E-03,Soluble,High,Yes,No,No,No,No,No,No,-5.55,0,0,0,0,2,0,0,0.85,2,5.55
Molecule 140,CMNPD13346,"(1R,5Z,14R,16S,17R)-13-ethyl-3,16-dihydroxy-12-oxatricyclo[12.3.0.02,17]heptadec-5-en-11-one",Eisenia bicyclis,No Data,CCC1OC(=O)CCCCC=CCC(C2[C@H]3[C@H]1C[C@@H]([C@@H]23)O)O,C18H28O4,308.41,22,0,0.83,1,4,2,85.43,66.76,2.87,2.76,2.43,2.44,1.54,2.41,-3.42,1.16E-01,3.76E-04,Soluble,-3.82,4.70E-02,1.52E-04,Soluble,-1.5,9.80E+00,3.18E-02,Soluble,High,Yes,No,No,No,No,No,No,-6.22,0,0,0,0,0,0,0,0.55,1,5.12
Molecule 141,CMNPD13347,"(7Z,10Z)-12-[(Z)-hept-4-enoyl]-1-oxacyclododeca-7,10-dien-2-one",Eisenia bicyclis,No Data,CCC=CCCC(=O)C1C=CCC=CCCCCC(=O)O1,C18H26O3,290.4,21,0,0.56,5,3,0,86.59,43.37,3.41,4.38,4.29,3.02,3.78,3.77,-4.07,2.47E-02,8.51E-05,Moderately soluble,-5.01,2.86E-03,9.84E-06,Moderately soluble,-3.04,2.66E-01,9.16E-04,Soluble,High,Yes,No,Yes,Yes,Yes,No,No,-4.96,0,0,0,0,1,0,0,0.55,1,4.42
Molecule 142,CMNPD14000,"4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol",Eisenia bicyclis,No Data,Oc1cc(O)c(c(c1)O)Oc1cc(O)c2c(c1)Oc1c(O2)c(Oc2cc(O)cc(c2)O)c(cc1O)O,C24H16O12,496.38,36,24,0,4,12,8,122.25,198.76,2.33,3.27,4.81,0.15,1.2,2.35,-5.21,3.08E-03,6.21E-06,Moderately soluble,-7.12,3.78E-05,7.61E-08,Poorly soluble,-4.13,3.68E-02,7.41E-05,Moderately soluble,Low,No,No,No,No,Yes,No,No,-7.01,2,1,1,0,1,1,3,0.17,0,3.74
Molecule 143,CMNPD257,"dipotassium;[2,3-dibromo-4-(hydroxymethyl)-6-sulfonatooxyphenyl] sulfate",Vertebrata lanosa,No Data,OCc1cc(OS(=O)(=O)[O-])c(c(c1Br)Br)OS(=O)(=O)[O-].[K+].[K+],C7H4Br2K2O9S2,534.24,22,6,0.14,5,9,1,68.71,169.85,-13.53,0.52,2.39,0.62,-0.75,-2.15,-3.35,2.38E-01,4.45E-04,Soluble,-3.66,1.18E-01,2.20E-04,Soluble,-1.98,5.59E+00,1.05E-02,Soluble,Low,No,Yes,No,No,No,No,No,-9.19,1,1,1,0,1,1,1,0.55,2,2.84
Molecule 144,CMNPD258,"dipotassium;[2,3-dibromo-6-hydroxy-4-(sulfonatooxymethyl)phenyl] sulfate",Vertebrata lanosa,No Data,Brc1c(COS(=O)(=O)[O-])cc(c(c1Br)OS(=O)(=O)[O-])O.[K+].[K+],C7H4Br2K2O9S2,534.24,22,6,0.14,5,9,1,68.97,169.85,-11.43,0.73,2.74,0.62,-0.75,-1.62,-3.48,1.75E-01,3.28E-04,Soluble,-3.88,7.11E-02,1.33E-04,Soluble,-1.98,5.59E+00,1.05E-02,Soluble,Low,No,Yes,No,No,No,No,No,-9.04,1,1,1,0,1,1,1,0.55,2,2.89
Molecule 145,CMNPD3235,"(3S,3aR,6S,6aS)-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one",Vertebrata lanosa,rhodomelol,O[C@H]1CO[C@]2([C@@H]1OC(=O)[C@]2(O)Cc1cc(O)c(c(c1Br)Br)O)O,C13H12Br2O8,456.04,23,6,0.46,2,8,5,81.4,136.68,1.27,0.09,-0.1,0.02,0.97,0.45,-2.79,7.48E-01,1.64E-03,Soluble,-2.51,1.39E+00,3.06E-03,Soluble,-2.05,4.09E+00,8.97E-03,Soluble,High,No,Yes,No,No,No,No,No,-9.02,0,0,0,1,1,1,0,0.55,1,4.09
Molecule 146,CMNPD3236,"(3S,3aR,6S,6aS)-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6a-dihydroxy-6-methoxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one",Vertebrata lanosa,methylrhodomelol,CO[C@]1(Cc2cc(O)c(c(c2Br)Br)O)C(=O)O[C@H]2[C@]1(O)OC[C@@H]2O,C14H14Br2O8,470.06,24,6,0.5,3,8,4,86.13,125.68,1.67,0.63,0.56,0.27,1.49,0.92,-3.14,3.42E-01,7.27E-04,Soluble,-2.84,6.73E-01,1.43E-03,Soluble,-2.73,8.65E-01,1.84E-03,Soluble,High,No,Yes,No,No,No,No,No,-8.72,0,0,0,1,1,0,0,0.55,1,4.22
Molecule 147,CMNPD23683,"3,4-dibromo-5-[[2-bromo-6-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methoxymethyl]-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol",Vertebrata lanosa,No Data,Oc1c(O)cc(c(c1Br)Cc1cc(O)c(c(c1Br)Br)O)COCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C28H20Br6O9,979.88,43,24,0.14,8,9,8,183.08,171.07,4.23,8.21,8.5,4.77,8.04,6.75,-10.97,1.04E-08,1.07E-11,Insoluble,-11.66,2.13E-09,2.17E-12,Insoluble,-10.91,1.19E-08,1.22E-11,Insoluble,Low,No,No,No,No,No,No,No,-6.45,3,3,1,1,3,2,4,0.17,1,3.95
Molecule 148,CMNPD816,"3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol",Neorhodomela larix,No Data,Brc1c(Cc2cc(O)c(c(c2Br)Br)O)cc(c(c1Br)O)O,C13H8Br4O4,547.82,21,12,0.08,2,4,4,94.79,80.92,2.78,5.19,5.15,4.04,4.62,4.36,-6.8,8.74E-05,1.60E-07,Poorly soluble,-6.64,1.27E-04,2.31E-07,Poorly soluble,-6.19,3.51E-04,6.41E-07,Poorly soluble,High,No,No,No,No,Yes,No,No,-5.96,1,1,0,1,2,0,1,0.55,1,2.41
Molecule 149,CMNPD817,"3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(methoxymethyl)phenyl]methyl]benzene-1,2-diol",Neorhodomela larix,No Data,COCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O,C15H13Br3O5,512.97,23,12,0.2,4,5,4,97.94,90.15,3.07,4.15,4.38,3.06,4.36,3.8,-5.76,8.98E-04,1.75E-06,Moderately soluble,-5.75,9.11E-04,1.77E-06,Moderately soluble,-5.92,6.24E-04,1.22E-06,Moderately soluble,High,No,No,No,No,Yes,Yes,No,-6.48,1,1,0,1,2,0,0,0.55,1,2.87
Molecule 150,CMNPD3647,"(1R,2S,9Z,12Z,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadeca-9,12-dien-4-one",Ecklonia stolonifera ,ecklonialactone A,CC[C@@H]1OC(=O)CCCCC=CCC=C[C@H]2[C@H]1C[C@H]1[C@@H]2O1,C18H26O3,290.4,21,0,0.72,1,3,0,83.72,38.83,3.36,4.09,3.79,3.2,2.81,3.45,-4.15,2.05E-02,7.06E-05,Moderately soluble,-4.61,7.11E-03,2.45E-05,Moderately soluble,-2.39,1.19E+00,4.08E-03,Soluble,High,Yes,No,No,No,Yes,No,No,-5.17,0,0,0,0,1,0,0,0.55,2,5.01
Molecule 151,CMNPD3648,"(1R,2S,12Z,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one",Ecklonia stolonifera ,ecklonialactone B,CC[C@@H]1OC(=O)CCCCCCCC=C[C@H]2[C@H]1C[C@H]1[C@@H]2O1,C18H28O3,292.41,21,0,0.83,1,3,0,84.19,38.83,3.36,4.63,4.01,3.29,3.22,3.7,-4.5,9.17E-03,3.13E-05,Moderately soluble,-5.17,1.97E-03,6.74E-06,Moderately soluble,-2.86,4.06E-01,1.39E-03,Soluble,High,Yes,No,No,No,Yes,No,No,-4.8,0,0,0,0,1,0,0,0.55,2,5.06
Molecule 152,CMNPD5903,"(1R,2S,9Z,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one",Ecklonia stolonifera ,ecklonialactone C,CC[C@@H]1OC(=O)CCCCC=CCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)O,C18H28O4,308.41,22,0,0.72,1,4,2,87.07,66.76,3.03,3.09,2.74,2.35,1.54,2.55,-3.63,7.18E-02,2.33E-04,Soluble,-4.16,2.14E-02,6.92E-05,Moderately soluble,-1.5,9.80E+00,3.18E-02,Soluble,High,Yes,No,No,No,No,No,No,-5.99,0,0,0,0,0,0,0,0.55,1,5.06
Molecule 153,CMNPD5904,"(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one",Ecklonia stolonifera ,ecklonialactone D,CC[C@@H]1OC(=O)CCCCCCCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)O,C18H30O4,310.43,22,0,0.83,1,4,2,87.55,66.76,2.82,3.63,2.97,2.44,1.95,2.76,-3.99,3.21E-02,1.03E-04,Soluble,-4.72,5.91E-03,1.91E-05,Moderately soluble,-1.97,3.36E+00,1.08E-02,Soluble,High,Yes,No,No,No,No,No,No,-5.62,0,0,0,0,1,0,0,0.55,1,5.1
Molecule 154,CMNPD5905,"(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one",Ecklonia stolonifera ,ecklonialactone E,CC[C@@H]1OC(=O)CCCC=CCC=CCC=C[C@H]2[C@H]1C[C@H]1[C@@H]2O1,C20H28O3,316.43,23,0,0.65,1,3,0,92.86,38.83,3.49,4.63,4.34,3.57,2.87,3.78,-4.65,7.04E-03,2.22E-05,Moderately soluble,-5.17,2.13E-03,6.74E-06,Moderately soluble,-2.47,1.08E+00,3.41E-03,Soluble,High,Yes,No,No,Yes,Yes,No,Yes,-4.94,0,0,0,0,1,0,0,0.55,2,5.19
Molecule 155,CMNPD5906,"(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one",Ecklonia stolonifera ,ecklonialactone F,CC[C@@H]1OC(=O)CCCC=CCC=CCC=C[C@H]2[C@H]1C[C@H]([C@@H]2O)O,C20H30O4,334.45,24,0,0.65,1,4,2,96.21,66.76,2.98,3.63,3.3,2.72,1.61,2.85,-4.13,2.45E-02,7.34E-05,Moderately soluble,-4.72,6.37E-03,1.91E-05,Moderately soluble,-1.57,8.94E+00,2.67E-02,Soluble,High,Yes,No,No,No,No,No,Yes,-5.76,0,0,0,0,1,0,0,0.55,1,5.24
Molecule 156,CMNPD13351,"[1,4]benzodioxino[2,3-a]oxanthrene-1,3,6,9,11-pentol",Ecklonia stolonifera ,eckstolonol,Oc1cc(O)c2c(c1)oc1c(o2)c2oc3cc(O)cc(c3oc2cc1O)O,C18H10O9,370.27,27,22,0,0,9,5,93.27,153.71,1.55,2.42,4.32,0.23,1.72,2.05,-4.26,2.02E-02,5.45E-05,Moderately soluble,-5.29,1.90E-03,5.12E-06,Moderately soluble,-4.71,7.22E-03,1.95E-05,Moderately soluble,Low,No,No,No,No,No,No,No,-6.84,0,0,1,0,1,1,1,0.55,2,3.48
Molecule 157,CMNPD255,"dimethyl (1Z,3Z,12Z,14Z)-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylate",Caulerpa racemosa,caulerpin,COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)OC,C24H18N2O4,398.41,30,22,0.08,4,4,2,116.54,84.18,2.98,4.3,5.09,3.54,5.29,4.24,-5.3,2.01E-03,5.04E-06,Moderately soluble,-5.78,6.60E-04,1.66E-06,Moderately soluble,-8.44,1.45E-06,3.65E-09,Poorly soluble,High,No,No,Yes,Yes,Yes,No,No,-5.68,0,0,0,0,2,0,0,0.55,1,2.32
Molecule 158,CMNPD373,"dimethyl (2E,13E)-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5(10),6,8,13,16(21),17,19-decaene-2,13-dicarboxylate",Caulerpa racemosa,caulerpin,COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)OC,C24H18N2O4,398.41,30,22,0.08,4,4,2,116.54,84.18,2.98,4.3,5.09,3.27,5.29,4.19,-5.3,2.01E-03,5.04E-06,Moderately soluble,-5.78,6.60E-04,1.66E-06,Moderately soluble,-8.44,1.45E-06,3.65E-09,Poorly soluble,High,No,No,Yes,Yes,Yes,No,No,-5.68,0,0,0,0,2,0,0,0.55,1,2.32
Molecule 159,CMNPD374,N-(1-hydroxyhexadecan-2-yl)pentacosanamide,Caulerpa racemosa,caulerpicin,CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCC)CO,C41H83NO2,622.1,44,0,0.98,39,2,2,203.36,49.33,9.57,18.33,13.55,7.89,15.37,12.94,-12.67,1.33E-10,2.13E-13,Insoluble,-19.61,1.53E-17,2.47E-20,Insoluble,-14.77,1.05E-12,1.69E-15,Insoluble,Low,No,Yes,No,No,No,No,No,2.92,2,4,1,0,3,1,3,0.17,0,5.88
Molecule 160,CMNPD375,N-(1-hydroxyhexadecan-2-yl)hexacosanamide,Caulerpa racemosa,caulerpicin,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCC)CO,C42H85NO2,636.13,45,0,0.98,40,2,2,208.17,49.33,9.55,18.87,13.94,8.06,15.81,13.24,-13.03,5.91E-11,9.29E-14,Insoluble,-20.17,4.32E-18,6.78E-21,Insoluble,-15.16,4.42E-13,6.95E-16,Insoluble,Low,No,Yes,No,No,No,No,No,3.22,2,4,1,0,3,1,3,0.17,0,6.02
Molecule 161,CMNPD376,N-(1-hydroxyhexadecan-2-yl)heptacosanamide,Caulerpa racemosa,caulerpicin,CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCC)CO,C43H87NO2,650.16,46,0,0.98,41,2,2,212.98,49.33,10.27,19.42,14.33,8.22,16.25,13.7,-13.4,2.59E-11,3.99E-14,Insoluble,-20.74,1.19E-18,1.82E-21,Insoluble,-15.54,1.86E-13,2.86E-16,Insoluble,Low,No,Yes,No,No,No,No,No,3.52,2,4,1,0,3,1,3,0.17,0,6.15
Molecule 162,CMNPD377,"N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCC)CO)O,C32H63NO3,509.85,36,0,0.91,29,3,3,160.79,69.56,6.39,11.78,8.78,5.34,10.46,8.55,-8.51,1.58E-06,3.10E-09,Poorly soluble,-13.24,2.96E-11,5.81E-14,Insoluble,-9.62,1.22E-07,2.39E-10,Poorly soluble,Low,No,No,No,No,No,No,No,-1.05,2,4,1,0,3,1,2,0.17,1,5.85
Molecule 163,CMNPD378,"N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)CO,C34H67NO3,537.9,38,0,0.91,31,3,3,170.4,69.56,7.41,12.87,9.56,5.7,11.35,9.38,-9.24,3.12E-07,5.79E-10,Poorly soluble,-14.37,2.31E-12,4.29E-15,Insoluble,-10.4,2.15E-08,4.00E-11,Insoluble,Low,No,Yes,No,No,No,No,No,-0.44,2,4,1,0,3,1,2,0.17,1,6.11
Molecule 164,CMNPD379,"N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)CO,C40H79NO3,622.06,44,0,0.93,37,3,3,199.25,69.56,8.62,16.12,11.9,6.76,14,11.48,-11.41,2.42E-09,3.89E-12,Insoluble,-17.74,1.13E-15,1.82E-18,Insoluble,-12.72,1.19E-10,1.92E-13,Insoluble,Low,No,Yes,No,No,No,No,No,1.35,2,4,1,0,3,1,3,0.17,1,6.89
Molecule 165,CMNPD380,"N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(C=CCCCCCCCCCCCCC)O)CO,C42H83NO3,650.11,46,0,0.93,39,3,3,208.86,69.56,9.69,17.2,12.68,7.1,14.88,12.31,-12.13,4.79E-10,7.37E-13,Insoluble,-18.86,8.97E-17,1.38E-19,Insoluble,-13.49,2.12E-11,3.26E-14,Insoluble,Low,No,Yes,No,No,No,No,No,1.95,2,4,1,0,3,1,3,0.17,1,7.16
Molecule 166,CMNPD381,"N-(1,3-dihydroxyoctadecan-2-yl)octadecanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)CO,C36H73NO3,567.97,40,0,0.97,34,3,3,180.49,69.56,8.06,14.47,10.57,6.17,12.41,10.34,-10.23,3.32E-08,5.84E-11,Insoluble,-16.03,5.33E-14,9.39E-17,Insoluble,-11.89,7.33E-10,1.29E-12,Insoluble,Low,No,Yes,No,No,No,No,No,0.51,2,4,1,0,3,1,2,0.17,0,5.61
Molecule 167,CMNPD382,"N-(1,3-dihydroxyoctadecan-2-yl)icosanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)CO,C38H77NO3,596.02,42,0,0.97,36,3,3,190.11,69.56,8.38,15.55,11.35,6.52,13.29,11.02,-10.96,6.60E-09,1.11E-11,Insoluble,-17.15,4.24E-15,7.11E-18,Insoluble,-12.66,1.30E-10,2.18E-13,Insoluble,Low,No,Yes,No,No,No,No,No,1.1,2,4,1,0,3,1,2,0.17,0,5.88
Molecule 168,CMNPD383,"N-(1,3-dihydroxyoctadecan-2-yl)docosanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)CO,C40H81NO3,624.08,44,0,0.97,38,3,3,199.72,69.56,8.13,16.63,12.13,6.87,14.18,11.59,-11.68,1.31E-09,2.10E-12,Insoluble,-18.27,3.36E-16,5.38E-19,Insoluble,-13.43,2.30E-11,3.68E-14,Insoluble,Low,No,Yes,No,No,No,No,No,1.7,2,4,1,0,3,1,3,0.17,0,6.14
Molecule 169,CMNPD384,"N-(1,3-dihydroxyoctadecan-2-yl)tetracosanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)CO,C42H85NO3,652.13,46,0,0.98,40,3,3,209.33,69.56,9.03,17.71,12.91,7.21,15.06,12.38,-12.4,2.59E-10,3.98E-13,Insoluble,-19.39,2.66E-17,4.08E-20,Insoluble,-14.2,4.08E-12,6.25E-15,Insoluble,Low,No,Yes,No,No,No,No,No,2.3,2,4,1,0,3,1,3,0.17,0,6.41
Molecule 170,CMNPD385,"N-(1,3-dihydroxyoctadecan-2-yl)hexacosanamide",Caulerpa racemosa,No Data,CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)CO,C44H89NO3,680.18,48,0,0.98,42,3,3,218.95,69.56,10.13,18.8,13.69,7.54,15.94,13.22,-13.13,5.05E-11,7.43E-14,Insoluble,-20.52,2.05E-18,3.01E-21,Insoluble,-14.97,7.24E-13,1.06E-15,Insoluble,Low,No,Yes,No,No,No,No,No,2.9,2,4,1,0,3,1,3,0.17,0,6.68
Molecule 171,CMNPD2572,"(2E,13E)-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5(10),6,8,13,16(21),17,19-decaene-2,13-dicarboxylic acid",Caulerpa racemosa,caulerpinic acid,OC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)O,C22H14N2O4,370.36,28,22,0,2,4,4,107.9,106.18,1.58,3.65,4.91,2.84,4.21,3.44,-4.89,4.82E-03,1.30E-05,Moderately soluble,-5.57,1.00E-03,2.70E-06,Moderately soluble,-7.06,3.26E-05,8.79E-08,Poorly soluble,High,No,No,Yes,No,No,No,No,-5.97,0,0,0,0,2,0,0,0.56,0,1.94
Molecule 172,CMNPD4671,"3,7,11-trimethyl-10-oxododecanoic acid",Caulerpa racemosa,No Data,CC(CCC(=O)C(C)C)CCCC(CC(=O)O)C,C15H28O3,256.38,18,0,0.87,10,3,1,76.19,54.37,2.73,3.99,3.91,2.96,3.9,3.5,-3.28,1.34E-01,5.21E-04,Soluble,-4.83,3.76E-03,1.47E-05,Moderately soluble,-3.33,1.20E-01,4.68E-04,Soluble,High,Yes,Yes,No,No,No,No,No,-5.03,0,0,0,0,2,0,0,0.85,0,2.88
Molecule 173,CMNPD4672,"(2E,13E)-13-methoxycarbonyl-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5(10),6,8,13,16(21),17,19-decaene-2-carboxylic acid",Caulerpa racemosa,No Data,COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)O,C23H16N2O4,384.38,29,22,0.04,3,4,3,112.22,95.18,2.11,3.97,5,3.32,4.75,3.83,-5.09,3.14E-03,8.17E-06,Moderately soluble,-5.67,8.22E-04,2.14E-06,Moderately soluble,-7.75,6.88E-06,1.79E-08,Poorly soluble,High,No,No,Yes,Yes,No,No,No,-5.83,0,0,0,0,2,0,0,0.56,0,2.21
Molecule 174,CMNPD5344,"[(1Z,4E)-5-phenylpenta-1,4-dienyl]benzene",Caulerpa racemosa,"1,5-diphenyl-1,4-pentadiene",C(C=Cc1ccccc1)/C=C\c1ccccc1,C17H16,220.31,17,12,0.06,4,0,0,75.76,0,3.25,5.75,4.59,5,4.99,4.71,-5.09,1.80E-03,8.19E-06,Moderately soluble,-5.52,6.68E-04,3.03E-06,Moderately soluble,-5.51,6.87E-04,3.12E-06,Moderately soluble,Low,No,No,No,No,Yes,Yes,No,-3.56,1,0,0,0,2,0,2,0.55,0,2.38
Molecule 175,CMNPD5345,1-[(E)-3-phenylprop-2-enoxy]prop-2-enylbenzene,Caulerpa racemosa,trans-cinnamyl 1-phenylprop-2-enyl ether,C=CC(c1ccccc1)OCC=Cc1ccccc1,C18H18O,250.33,19,12,0.11,6,1,0,80.86,9.23,3.46,4.56,4.21,4.17,4.89,4.26,-4.34,1.15E-02,4.61E-05,Moderately soluble,-4.48,8.35E-03,3.33E-05,Moderately soluble,-5.65,5.62E-04,2.24E-06,Moderately soluble,High,Yes,No,Yes,Yes,Yes,Yes,No,-4.59,1,0,0,0,1,0,1,0.55,1,3.07
Molecule 176,CMNPD5346,[(E)-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]benzene,Caulerpa racemosa,dicinnamyl ether,O(CC=Cc1ccccc1)CC=Cc1ccccc1,C18H18O,250.33,19,12,0.11,6,1,0,81.65,9.23,3.44,4.97,4.21,4.17,4.89,4.34,-4.59,6.37E-03,2.54E-05,Moderately soluble,-4.9,3.13E-03,1.25E-05,Moderately soluble,-5.65,5.62E-04,2.24E-06,Moderately soluble,High,Yes,No,Yes,Yes,Yes,Yes,No,-4.3,1,0,0,0,1,0,1,0.55,0,2.44
Molecule 177,CMNPD5347,[(E)-3-[(E)-3-phenylprop-1-enoxy]prop-1-enyl]benzene,Caulerpa racemosa,cinnamyl 3-phenylpropenyl ether,O(CC=Cc1ccccc1)C=CCc1ccccc1,C18H18O,250.33,19,12,0.11,6,1,0,80.86,9.23,3.56,4.75,4.36,4.17,4.89,4.35,-4.46,8.76E-03,3.50E-05,Moderately soluble,-4.67,5.30E-03,2.12E-05,Moderately soluble,-5.65,5.62E-04,2.24E-06,Moderately soluble,High,Yes,No,Yes,Yes,Yes,Yes,No,-4.45,1,0,0,0,1,0,1,0.55,1,2.88
Molecule 178,CMNPD5348,[(E)-3-phenylprop-2-enyl] 3-phenylpropanoate,Caulerpa racemosa,cinnamyl dihydrocinnamate,O=C(CCc1ccccc1)OCC=Cc1ccccc1,C18H18O2,266.33,20,12,0.17,7,2,0,81.53,26.3,3.08,4.14,3.77,4.05,4.6,3.93,-4.08,2.21E-02,8.29E-05,Moderately soluble,-4.4,1.06E-02,3.98E-05,Moderately soluble,-5.91,3.28E-04,1.23E-06,Moderately soluble,High,Yes,No,Yes,Yes,No,Yes,No,-4.99,0,0,0,0,1,0,0,0.55,0,2.43
Molecule 179,CMNPD6582,[(1R)-1-[(E)-3-phenylprop-2-enoxy]prop-2-enyl]benzene,Caulerpa racemosa,R-(+)-cinnamyl-1-phenyl-2-propenyl ether,C=C[C@H](c1ccccc1)OCC=Cc1ccccc1,C18H18O,250.33,19,12,0.11,6,1,0,80.86,9.23,3.43,4.56,4.21,4.17,4.89,4.25,-4.34,1.15E-02,4.61E-05,Moderately soluble,-4.48,8.35E-03,3.33E-05,Moderately soluble,-5.65,5.62E-04,2.24E-06,Moderately soluble,High,Yes,No,Yes,Yes,Yes,Yes,No,-4.59,1,0,0,0,1,0,1,0.55,1,3.07
Molecule 180,CMNPD21073,"(8E,12Z,15Z)-10-hydroxyoctadeca-8,12,15-trien-4,6-diynoic acid",Caulerpa racemosa,"(8E,12Z,15Z)-10-hydroxy-8,12,15-trien-4,6-diynoic acid",CCC=CCC=CCC(C=CC#CC#CCCC(=O)O)O,C18H22O3,286.37,21,0,0.39,8,3,2,86.48,57.53,3.73,3.34,3.24,3.33,4.21,3.57,-3.19,1.84E-01,6.43E-04,Soluble,-4.23,1.70E-02,5.95E-05,Moderately soluble,-1.57,7.73E+00,2.70E-02,Soluble,High,Yes,No,No,Yes,Yes,No,No,-5.68,0,0,0,0,1,0,0,0.85,2,4.62
Molecule 181,CMNPD22329,"methyl (2E,13E)-13-chloro-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2-carboxylate",Caulerpa racemosa,No Data,COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)Cl,C22H15ClN2O2,374.82,27,22,0.05,2,2,2,110.27,57.88,2.97,5.07,5.96,3.96,5.94,4.78,-5.83,5.56E-04,1.48E-06,Moderately soluble,-6.03,3.52E-04,9.38E-07,Poorly soluble,-9,3.77E-07,1.01E-09,Poorly soluble,High,No,Yes,Yes,Yes,No,Yes,No,-4.99,0,1,0,0,2,1,1,0.55,0,2.26
Molecule 182,CMNPD23645,"(E)-4-[2-[(E)-3-hydroxy-3-methylbut-1-enyl]-3,6-dimethylphenyl]-2-methylbut-3-en-2-ol",Caulerpa racemosa,caulerprenylol A,CC(C=Cc1c(C)ccc(c1C=CC(O)(C)C)C)(O)C,C18H26O2,274.4,20,6,0.44,4,2,2,87.8,40.46,3.38,3.35,3.65,3.48,4.61,3.7,-3.61,6.74E-02,2.46E-04,Soluble,-3.88,3.64E-02,1.33E-04,Soluble,-3.85,3.90E-02,1.42E-04,Soluble,High,Yes,No,No,Yes,No,Yes,Yes,-5.6,0,0,0,0,0,0,0,0.55,0,3.09
Molecule 183,CMNPD23646,"(1S,2R,3R)-2-(2-hydroxypropan-2-yl)-4,7-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-1-ol",Caulerpa racemosa,caulerprenylol B,CC(=C[C@H]1c2c(C)ccc(c2[C@H]([C@@H]1C(O)(C)C)O)C)C,C18H26O2,274.4,20,6,0.56,2,2,2,84.54,40.46,3.08,4.03,3.46,3.18,3.89,3.53,-4.17,1.85E-02,6.76E-05,Moderately soluble,-4.58,7.17E-03,2.61E-05,Moderately soluble,-3.85,3.90E-02,1.42E-04,Soluble,High,Yes,No,No,No,No,Yes,No,-5.11,0,0,0,0,1,0,0,0.55,1,3.97
Molecule 184,CMNPD24998,"methyl (2Z,3Z)-3-(2-oxo-1H-indol-3-ylidene)-2-(3-oxo-1H-indol-2-ylidene)propanoate",Caulerpa racemosa,racemosin A,COC(=O)C(=C1Nc2c(C1=O)cccc2)/C=C/1\C(=O)Nc2c1cccc2,C20H14N2O4,346.34,26,12,0.05,3,4,2,101.93,84.5,2.25,2.6,1.61,1.47,3.04,2.19,-3.77,5.90E-02,1.70E-04,Soluble,-4.02,3.28E-02,9.47E-05,Moderately soluble,-6,3.49E-04,1.01E-06,Moderately soluble,High,No,No,Yes,Yes,Yes,No,Yes,-6.57,0,0,0,0,0,0,0,0.55,1,3.47
Molecule 185,CMNPD24999,"methyl 5,12-dihydroindolo[3,2-c]carbazole-6-carboxylate",Caulerpa racemosa,racemosin B,COC(=O)c1cc2c(c3c1[nH]c1c3cccc1)[nH]c1c2cccc1,C20H14N2O2,314.34,24,20,0.05,2,2,2,96.45,57.88,2.74,4.7,4.74,3.37,5.01,4.11,-5.23,1.83E-03,5.83E-06,Moderately soluble,-5.64,7.14E-04,2.27E-06,Moderately soluble,-7.58,8.29E-06,2.64E-08,Poorly soluble,High,Yes,Yes,Yes,Yes,No,Yes,No,-4.88,0,0,0,0,1,0,0,0.55,0,1.95
Molecule 186,CMNPD25000,"methyl (2E,14S)-14-hydroxy-13-oxo-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,16,18,20-nonaene-2-carboxylate",Caulerpa racemosa,racemosin C,COC(=O)C1=Cc2c3ccccc3[nH]c2C(=O)[C@H](c2c1[nH]c1c2cccc1)O,C22H16N2O4,372.37,28,18,0.09,2,4,3,105.83,95.18,2.21,3.43,3.16,1.36,4.01,2.83,-4.65,8.27E-03,2.22E-05,Moderately soluble,-5.11,2.90E-03,7.78E-06,Moderately soluble,-6.65,8.32E-05,2.23E-07,Poorly soluble,High,No,No,Yes,No,Yes,No,No,-6.14,0,0,0,0,1,0,0,0.55,0,3.74
Molecule 187,CMNPD26443,"(2S)-3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one",Caulerpa racemosa,racemobutenolid A,C[C@@H](CC[C@@H]1OC(=O)C=C1C)CCC[C@@H](CCCC(C)C)C,C20H36O2,308.5,22,0,0.85,11,2,0,96.95,26.3,4.63,7.05,5.91,4.63,6.16,5.68,-5.47,1.05E-03,3.40E-06,Moderately soluble,-7.42,1.17E-05,3.81E-08,Poorly soluble,-5.44,1.11E-03,3.60E-06,Moderately soluble,High,No,No,Yes,No,Yes,No,No,-3.18,1,1,1,0,2,1,1,0.55,0,4.65
Molecule 188,CMNPD26444,"(2R)-3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one",Caulerpa racemosa,racemobutenolid B,C[C@@H](CC[C@H]1OC(=O)C=C1C)CCC[C@@H](CCCC(C)C)C,C20H36O2,308.5,22,0,0.85,11,2,0,96.95,26.3,4.67,7.05,5.91,4.63,6.16,5.68,-5.47,1.05E-03,3.40E-06,Moderately soluble,-7.42,1.17E-05,3.81E-08,Poorly soluble,-5.44,1.11E-03,3.60E-06,Moderately soluble,High,No,No,Yes,No,Yes,No,No,-3.18,1,1,1,0,2,1,1,0.55,0,4.65
Molecule 189,CMNPD26445,"[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate",Caulerpa racemosa,"4?,5?-dehydrodiodictyonema A",C[C@H](CCC[C@@H](CCCC(C)C)C)CCCC(=CCOC(=O)CCC1=C(C)C(=O)NC1=O)C,C28H47NO4,461.68,33,0,0.75,18,4,1,142.05,72.47,4.9,8.41,6.29,4.7,8.19,6.5,-6.81,7.11E-05,1.54E-07,Poorly soluble,-9.8,7.31E-08,1.58E-10,Poorly soluble,-7.76,8.08E-06,1.75E-08,Poorly soluble,High,No,Yes,Yes,Yes,Yes,No,No,-3.15,1,3,1,0,3,1,2,0.55,2,5.28
Molecule 190,CMNPD26446,"(6S,10R)-13-[6-(3,5-dimethylphenoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecan-2-ol",Caulerpa racemosa,?-tocoxylenoxy,C[C@H](CCC[C@@H](CCCC(O)(C)C)C)CCCC1(C)CCC2=C(O1)[C](C)C(C(=C2C)Oc1cc(C)cc(c1)C)[CH2],C37H58O3,550.85,40,6,0.73,14,3,1,173.04,38.69,0,10.26,10.39,6.29,10.62,7.51,-8.91,6.84E-07,1.24E-09,Poorly soluble,-11.01,5.38E-09,9.76E-12,Insoluble,-10.69,1.13E-08,2.06E-11,Insoluble,Low,No,Yes,No,No,No,No,No,-2.38,2,4,1,0,3,1,1,0.17,0,7.2
Molecule 191,CMNPD26447,"(E,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-3-en-2-one",Caulerpa racemosa,"(23E)-3?-hydroxystigmasta-5,23-dien-28-one",O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC=C(C(=O)C)C(C)C)C)C)C1)C,C29H46O2,426.67,31,0,0.83,5,2,1,132.95,37.3,4.63,7.16,7.12,5.6,6.43,6.19,-6.67,9.20E-05,2.16E-07,Poorly soluble,-7.76,7.34E-06,1.72E-08,Poorly soluble,-5.36,1.88E-03,4.40E-06,Moderately soluble,Low,No,No,No,No,No,No,No,-3.82,1,3,0,0,2,1,1,0.55,2,5.97
Molecule 192,CMNPD10255,"(2S,3S)-3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde",Pyropia yezoensis,No Data,O=C[C@H]1O[C@@]1(C)CCCC(CCCC(CCCC(C)C)C)C,C20H38O2,310.51,22,0,0.95,13,2,0,97.46,29.6,4.15,7.09,5.78,3.93,6.81,5.55,-5.37,1.31E-03,4.23E-06,Moderately soluble,-7.53,9.16E-06,2.95E-08,Poorly soluble,-5.59,8.04E-04,2.59E-06,Moderately soluble,High,Yes,No,No,No,Yes,No,No,-3.16,0,1,1,0,2,0,1,0.55,2,4.26
Molecule 193,CMNPD10256,"(2R,3S)-3-methyl-3-(4,8,12-trimethyltridecyl)oxirane-2-carbaldehyde",Pyropia yezoensis,No Data,O=C[C@@H]1O[C@@]1(C)CCCC(CCCC(CCCC(C)C)C)C,C20H38O2,310.51,22,0,0.95,13,2,0,97.46,29.6,4.08,7.09,5.78,3.93,6.81,5.54,-5.37,1.31E-03,4.23E-06,Moderately soluble,-7.53,9.16E-06,2.95E-08,Poorly soluble,-5.59,8.04E-04,2.59E-06,Moderately soluble,High,Yes,No,No,No,Yes,No,No,-3.16,0,1,1,0,2,0,1,0.55,2,4.26