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. 2023 Nov 8;9(11):e21759. doi: 10.1016/j.heliyon.2023.e21759

Table 1.

The active components of LEO.

Time CID No Name Formula Canonical SMILES MW Drug likeness（DL） GI absorption（OB） P-gp substrate BBB
14.61 562380 1,4-Methano-1H-cyclopenta [d]pyridazine, 4,4a,5,7a-tetrahydro-8,8-dimethyl-, (1.alpha.,4.alpha.,4a.alpha.,7a. alpha.)- C10H14N2 CC1(C2C3CC Created by potrace 1.16, written by Peter Selinger 2001-2019 CC3C1N Created by potrace 1.16, written by Peter Selinger 2001-2019 N2)C 162 Yes; 0 violation High No Yes
576686 2-Pyrazoline-3-carboxylic acid, 5-hydroxy-1-(4-methylbenzoyl)-5-phenyl-, methyl ester C19H18N2O4 COC(=O)C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 NN(C (=O)C2 Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C)C Created by potrace 1.16, written by Peter Selinger 2001-2019 C2)C(O)(C1)C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C1 338 Yes; 0 violation High No No
15.2 564243 8-Methylenebicyclo [4.2.0]oct-4-en-3-one C9H10O C Created by potrace 1.16, written by Peter Selinger 2001-2019 C1CC2C Created by potrace 1.16, written by Peter Selinger 2001-2019 CC(=O)CC12 134 Yes; 0 violation High No Yes
16.4 560987 3-Thiazolidinecarboxylic acid, 4-(acetyloxy)-2-(1,1-dimethylethyl)-, phenylmethyl ester, 1-oxide, [1R-(1.alpha., 2.beta.,4.beta.)]- C17H23NO5S CC(=O)OC1CS(=O)C (N1C(=O)OCC2 Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C2)C(C)(C)C 353 Yes; 0 violation High No No
522804 4-Benzyloxyphenylacetonitrile C15H13NO C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C Created by potrace 1.16, written by Peter Selinger 2001-2019 C1)COC2 Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C Created by potrace 1.16, written by Peter Selinger 2001-2019 C2)CC#N 223 Yes; 0 violation High No Yes
17.2 557603 3,10-Dioxatricyclo [4.3.1.0 (2,4)]dec-7-ene C8H10O2 C1C Created by potrace 1.16, written by Peter Selinger 2001-2019 CC2CC3OC3C1O2 138 Yes; 0 violation High No Yes
544156 Acrylic acid 5-methylidene-6-heptenyl ester C11H16O2 C Created by potrace 1.16, written by Peter Selinger 2001-2019 CC(=C)CCCCOC(=O)C Created by potrace 1.16, written by Peter Selinger 2001-2019 C 180 Yes; 0 violation High No Yes
18.2 556420 Spiro [cyclopropane-1,6'- [3]oxatricyclo [3.2.1.0 (2,4)]octane] C9H12O C1CC11CC2CC1C1OC21 136 Yes; 0 violation High No Yes
6673 Dicyclopentadiene diepoxide C10H12O2 C1C2C3CC4C(C3C1C5C2O5)O4 164 Yes; 0 violation High No Yes
18.6 249955570 7,8-Diazabicyclo [4.2.2]deca-2,4,7,9-tetraen-7-oxide C8H8N2O O Created by potrace 1.16, written by Peter Selinger 2001-2019 N1 Created by potrace 1.16, written by Peter Selinger 2001-2019 NC2C Created by potrace 1.16, written by Peter Selinger 2001-2019 CC1\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C/C Created by potrace 1.16, written by Peter Selinger 2001-2019 C\2 148 Yes; 0 violation High Yes Yes
19.88 556274 Bicyclo [2.2.1]hept-5-en-2-yl-acetaldehyde C9H12O [H]C (=O)CC1CC2CC1C Created by potrace 1.16, written by Peter Selinger 2001-2019 C2 136 Yes; 0 violation High No Yes
572048 3-Caren-10-al C10H14O CC1(C2C1CC(=CC2)C Created by potrace 1.16, written by Peter Selinger 2001-2019 O)C 150 Yes; 0 violation High No Yes
23.94 561932 beta-Terpinyl acetate C12H20O2 CC(=C)C1CCC(CC1)(C)OC(=O)C 196 Yes; 0 violation High No Yes
29.96 61275 Nerol oxide/2H-Pyran, 3,6-dihydro-4-methyl-2-(2-methyl-1-propenyl)- C10H16O CC1 Created by potrace 1.16, written by Peter Selinger 2001-2019 CCOC(C1)C Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C)C 152 Yes; 0 violation High No Yes
10819 Perillyl alcohol/1-Cyclohexene-1-methanol, 4-(1-methylethenyl)- C10H16O CC(=C)C1CCC(=CC1)CO 152 Yes; 0 violation High No Yes
561502 Phenylacetic acid, dodec-9-ynyl ester C20H28O2 CCC#CCCCCCCCCOC(=O)CC1 Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C1 300 Yes; 1 violation High No Yes
34.95 561486 Tricyclo [4.2.1.0 (2,5)]non-7-en-3-one C9H10O O Created by potrace 1.16, written by Peter Selinger 2001-2019 C1CC2C1C1CC2C Created by potrace 1.16, written by Peter Selinger 2001-2019 C1 134 Yes; 0 violation High No Yes
36.17 244005 2-(2-Methylphenyl)propan-2-ol C10H14O CC1 Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C1C(C)(C)O 150 Yes; 0 violation High No Yes
48.5 555304 alpha.-Phenethyl cyanide, 2-methoxy-6-nitro- C10H10N2O3 CC(C#N)C1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C Created by potrace 1.16, written by Peter Selinger 2001-2019 CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C1OC)[N+](=O)[O-] 206 Yes; 0 violation High No Yes
535386 Bicyclo [4.4.0]dec-5-ene, 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)- C15H24O2 CC1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2CC(CCC2(C)CC(O)C1)C (=C)CO 236 Yes; 0 violation High No Yes
543063 Sericealactone（5-Benzofuranacetic acid, 2,4,5,6,7,7a-hexahydro-7a-hydroxy-3,6-dimethyl-.alpha.-methylene-2-oxo-6-vinyl-, methyl ester ） C16H20O5 CC1 Created by potrace 1.16, written by Peter Selinger 2001-2019 C2CC(C (CC2(OC1 Created by potrace 1.16, written by Peter Selinger 2001-2019 O)O)(C)C Created by potrace 1.16, written by Peter Selinger 2001-2019 C)C (=C)C (=O)OC 292 Yes; 0 violation High No Yes