Table 1.
72 potential compounds of Da-Chai-Hu Decoction and their network parameters.
| Mol ID | Molecule name | Structure | MW | AlogP | Hdon | Hacc | OB (%) | DL |
|---|---|---|---|---|---|---|---|---|
| MOL013187 | Cubebin |
|
356.4 | 3.19 | 1 | 6 | 57.13 | 0.64 |
| MOL004598 | 3,5,6,7-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromone |
|
432.46 | 2.54 | 0 | 9 | 31.97 | 0.59 |
| MOL004624 | Longikaurin A |
|
348.48 | 1.16 | 3 | 5 | 47.72 | 0.53 |
| MOL004609 | Areapillin |
|
360.34 | 2.29 | 3 | 8 | 48.96 | 0.41 |
| MOL000354 | Isorhamnetin |
|
316.28 | 1.76 | 4 | 7 | 49.6 | 0.31 |
| MOL000490 | Petunidin |
|
317.29 | 1.65 | 5 | 7 | 30.05 | 0.31 |
| MOL000098 | Quercetin |
|
302.25 | 1.5 | 5 | 7 | 46.43 | 0.28 |
| MOL000422 | Kaempferol |
|
286.25 | 1.77 | 4 | 6 | 41.88 | 0.24 |
| MOL001458 | Coptisine |
|
320.34 | 3.25 | 0 | 4 | 30.67 | 0.86 |
| MOL002897 | Epiberberine |
|
336.39 | 3.45 | 0 | 4 | 43.09 | 0.78 |
| MOL002909 | 5,7,2,5-Tetrahydroxy-8,6-dimethoxyflavone |
|
376.34 | 2.02 | 4 | 9 | 33.82 | 0.45 |
| MOL002934 | Neobaicalein |
|
374.37 | 2.54 | 2 | 8 | 104.34 | 0.44 |
| MOL002927 | Skullcapflavone II |
|
374.37 | 2.54 | 2 | 8 | 69.51 | 0.44 |
| MOL012266 | Rivularin |
|
344.34 | 2.55 | 2 | 7 | 37.94 | 0.37 |
| MOL000552 | 5,2′-Dihydroxy-6,7,8-trimethoxyflavone |
|
344.34 | 2.55 | 2 | 7 | 31.71 | 0.35 |
| MOL002915 | Salvigenin |
|
328.34 | 2.82 | 1 | 6 | 49.07 | 0.33 |
| MOL002917 | 5,2′,6′-Trihydroxy-7,8-dimethoxyflavone |
|
330.31 | 2.3 | 3 | 7 | 45.05 | 0.33 |
| MOL002932 | Panicolin |
|
314.31 | 2.57 | 2 | 6 | 76.26 | 0.29 |
| MOL012245 | 5,7,4′-Trihydroxy-6-methoxyflavanone |
|
302.3 | 2.28 | 3 | 6 | 36.63 | 0.27 |
| MOL002933 | 5,7,4′-Trihydroxy-8-methoxyflavone |
|
300.28 | 2.32 | 3 | 6 | 36.56 | 0.27 |
| MOL012246 | 5,7,4′-Trihydroxy-8-methoxyflavanone |
|
302.3 | 2.28 | 3 | 6 | 74.24 | 0.26 |
| MOL008206 | Moslosooflavone |
|
298.31 | 2.84 | 1 | 5 | 44.09 | 0.25 |
| MOL002914 | Eriodictyol (flavanone) |
|
288.27 | 2.03 | 4 | 6 | 41.35 | 0.24 |
| MOL002910 | Carthamidin |
|
288.27 | 2.03 | 4 | 6 | 41.15 | 0.24 |
| MOL002925 | 5,7,2′,6′-Tetrahydroxyflavone |
|
286.25 | 2.07 | 4 | 6 | 37.01 | 0.24 |
| MOL001689 | Acacetin |
|
284.28 | 2.59 | 2 | 5 | 34.97 | 0.24 |
| MOL002937 | Dihydrooroxylin |
|
286.3 | 2.55 | 2 | 5 | 66.06 | 0.23 |
| MOL002928 | Oroxylin A |
|
284.28 | 2.59 | 2 | 5 | 41.37 | 0.23 |
| MOL000173 | Wogonin |
|
284.28 | 2.59 | 2 | 5 | 30.68 | 0.23 |
| MOL002913 | Dihydrobaicalin_qt |
|
272.27 | 2.3 | 3 | 5 | 40.04 | 0.21 |
| MOL000525 | Norwogonin |
|
270.25 | 2.33 | 3 | 5 | 39.4 | 0.21 |
| MOL002714 | Baicalein |
|
270.25 | 2.33 | 3 | 5 | 33.52 | 0.21 |
| MOL000228 | (2R)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one |
|
270.3 | 2.82 | 1 | 4 | 55.23 | 0.2 |
| MOL001002 | Ellagic acid |
|
302.2 | 1.48 | 4 | 8 | 43.06 | 0.43 |
| MOL001918 | Paeoniflorgenone |
|
318.35 | 0.79 | 1 | 6 | 87.59 | 0.37 |
| MOL006992 | (2R,3R)-4-Methoxyl-distylin |
|
318.3 | 1.89 | 4 | 7 | 59.98 | 0.3 |
| MOL002714 | Baicalein |
|
270.25 | 2.33 | 3 | 5 | 33.52 | 0.21 |
| MOL002670 | Cavidine |
|
353.45 | 3.72 | 0 | 5 | 35.64 | 0.81 |
| MOL006957 | (3S,6S)-3-(Benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone |
|
310.38 | 2.15 | 3 | 5 | 46.89 | 0.27 |
| MOL006967 | Beta-D-Ribofuranoside, xanthine-9 |
|
284.26 | –1.29 | 5 | 9 | 44.72 | 0.21 |
| MOL002714 | Baicalein |
|
270.25 | 2.33 | 3 | 5 | 33.52 | 0.21 |
| MOL005828 | Nobiletin |
|
402.43 | 3.04 | 0 | 8 | 61.67 | 0.52 |
| MOL001803 | Sinensetin |
|
372.4 | 3.06 | 0 | 7 | 50.56 | 0.45 |
| MOL013277 | Isosinensetin |
|
372.4 | 3.06 | 0 | 7 | 51.15 | 0.44 |
| MOL009053 | 4-[(2S,3R)-5-[(E)-3-Hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol |
|
358.42 | 2.16 | 3 | 6 | 50.76 | 0.39 |
| MOL007879 | Tetramethoxyluteolin |
|
342.37 | 3.07 | 0 | 6 | 43.68 | 0.37 |
| MOL013435 | Poncimarin |
|
330.41 | 2.74 | 0 | 5 | 63.62 | 0.35 |
| MOL013436 | Isoponcimarin |
|
330.41 | 2.94 | 0 | 5 | 63.28 | 0.31 |
| MOL013279 | 5,7,4′-Trimethylapigenin |
|
312.34 | 3.09 | 0 | 5 | 39.83 | 0.3 |
| MOL013430 | Prangenin |
|
286.3 | 2.49 | 0 | 5 | 43.6 | 0.29 |
| MOL001798 | Neohesperidin_qt |
|
302.3 | 2.28 | 3 | 6 | 71.17 | 0.27 |
| MOL005100 | 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one |
|
302.3 | 2.28 | 3 | 6 | 47.74 | 0.27 |
| MOL000006 | Luteolin |
|
286.25 | 2.07 | 4 | 6 | 36.16 | 0.25 |
| MOL002914 | Eriodictyol (flavanone) |
|
288.27 | 2.03 | 4 | 6 | 41.35 | 0.24 |
| MOL005849 | Didymin |
|
286.3 | 2.55 | 2 | 5 | 38.55 | 0.24 |
| MOL001941 | Ammidin |
|
270.3 | 3.65 | 0 | 4 | 34.55 | 0.22 |
| MOL004328 | Naringenin |
|
272.27 | 2.3 | 3 | 5 | 59.29 | 0.21 |
| MOL002235 | Eupatin |
|
360.34 | 1.99 | 3 | 8 | 50.8 | 0.41 |
| MOL002268 | Rhein |
|
284.23 | 1.88 | 3 | 6 | 47.07 | 0.28 |
| MOL000471 | Aloe-emodin |
|
270.25 | 1.67 | 3 | 5 | 83.38 | 0.24 |
| MOL000096 | (−)-Catechin |
|
290.29 | 1.92 | 5 | 6 | 49.68 | 0.24 |
| MOL002281 | Toralactone |
|
272.27 | 2.25 | 2 | 5 | 46.46 | 0.24 |
| MOL006129 | 6-Methylgingediacetate2 |
|
394.56 | 4.55 | 0 | 6 | 48.73 | 0.32 |
| MOL000787 | Fumarine |
|
353.4 | 2.95 | 0 | 6 | 59.26 | 0.83 |
| MOL001454 | Berberine |
|
336.39 | 3.45 | 0 | 4 | 36.86 | 0.78 |
| MOL004350 | Ruvoside_qt |
|
390.57 | 2.29 | 3 | 5 | 36.12 | 0.76 |
| MOL012986 | Jujubasaponin V_qt |
|
472.78 | 4.65 | 2 | 4 | 36.99 | 0.63 |
| MOL012946 | Ziziphus saponin I_qt |
|
472.78 | 4.39 | 2 | 4 | 32.69 | 0.62 |
| MOL000627 | Stepholidine |
|
327.41 | 3.1 | 2 | 5 | 33.11 | 0.54 |
| MOL012992 | Mauritine D |
|
342.46 | 1.62 | 2 | 6 | 89.13 | 0.45 |
| MOL007213 | Nuciferine |
|
295.41 | 3.57 | 0 | 3 | 34.43 | 0.4 |
| MOL012976 | Coumestrol |
|
268.23 | 3.01 | 2 | 5 | 32.49 | 0.34 |
| MOL012921 | Stepharine |
|
297.38 | 1.82 | 1 | 4 | 31.55 | 0.33 |
| MOL001522 | (S)-coclaurine |
|
285.37 | 2.83 | 3 | 4 | 42.35 | 0.24 |
| MOL000098 | Quercetin |
|
302.25 | 1.5 | 5 | 7 | 46.43 | 0.28 |
| MOL000492 | (+)-Catechin |
|
290.29 | 1.92 | 5 | 6 | 54.83 | 0.24 |
| MOL000096 | (−)-Catechin |
|
290.29 | 1.92 | 5 | 6 | 49.68 | 0.24 |