Table 1.
Active ingredients of compounds
| MOL ID | Component name | OB% | DL | Number of targets | Herb |
|---|---|---|---|---|---|
| MOL010482 | WLN: 6OVR BVO6 | 43.74 | 0.24 | 9 | AS |
| MOL010485 | EPA | 45.66 | 0.21 | 2 | AS |
| MOL010489 | Resivit | 30.84 | 0.27 | 4 | AS |
| MOL001749 | ZINC03860434 | 43.59 | 0.35 | 4 | AS |
| MOL002032 | DNOP | 40.59 | 0.4 | 5 | AS |
| MOL002372 | (6Z,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene | 33.55 | 0.42 | 0 | AS |
| MOL000004 | Procyanidin B1 | 67.87 | 0.66 | 11 | AS |
| MOL000073 | ent-Epicatechin | 48.96 | 0.24 | 6 | AS |
| MOL000073 | ent-Epicatechin | 48.96 | 0.24 | 6 | AM |
| MOL000074 | (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one | 67.92 | 0.24 | 7 | AM |
| MOL000085 | Beta-daucosterol_qt | 36.91 | 0.75 | 1 | AM |
| MOL000088 | Beta-sitosterol 3-O-glucoside_qt | 36.91 | 0.75 | 0 | AM |
| MOL000092 | Daucosterin_qt | 36.91 | 0.76 | 0 | AM |
| MOL000094 | Daucosterol_qt | 36.91 | 0.76 | 0 | AM |
| MOL000096 | (−)-Catechin | 49.68 | 0.24 | 11 | AM |
| MOL000098 | quercetin | 46.43 | 0.28 | 154 | AM |
| MOL005970 | Eucalyptol | 60.62 | 0.32 | 25 | MO |
| MOL005980 | Neohesperidin | 57.44 | 0.27 | 7 | MO |
| MOL001910 | 11alpha,12alpha-epoxy-3beta-23-dihydroxy-30-norolean-20-en-28,12beta-olide | 64.77 | 0.38 | 0 | HP |
| MOL001918 | Paeoniflorgenone | 87.59 | 0.37 | 0 | HP |
| MOL001919 | (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione | 43.56 | 0.53 | 2 | HP |
| MOL001921 | Lactiflorin | 49.12 | 0.8 | 0 | HP |
| MOL001924 | Paeoniflorin | 53.87 | 0.79 | 4 | HP |
| MOL001925 | Paeoniflorin_qt | 68.18 | 0.4 | 0 | HP |
| MOL001928 | Albiflorin_qt | 66.64 | 0.33 | 0 | HP |
| MOL001930 | Benzoyl paeoniflorin | 31.27 | 0.75 | 0 | HP |
| MOL000211 | Mairin | 55.38 | 0.78 | 1 | HP |
| MOL000358 | Beta-sitosterol | 36.91 | 0.75 | 38 | HP |
| MOL000359 | Sitosterol | 36.91 | 0.75 | 3 | HP |
| MOL000422 | Kaempferol | 41.88 | 0.24 | 63 | HP |
| MOL000492 | (+)-Catechin | 54.83 | 0.24 | 11 | HP |
| MOL001689 | Acacetin | 34.97 | 0.24 | 0 | SR |
| MOL000173 | Wogonin | 30.68 | 0.23 | 0 | SR |
| MOL000228 | (2R)-7-hydroxy-5-methoxy-2-phenylchroman-4-one | 55.23 | 0.2 | 22 | SR |
| MOL002714 | Baicalein | 33.52 | 0.21 | 37 | SR |
| MOL002908 | 5,8,2′-Trihydroxy-7-methoxyflavone | 37.01 | 0.27 | 0 | SR |
| MOL002909 | 5,7,2,5-tetrahydroxy-8,6-dimethoxyflavone | 33.82 | 0.45 | 13 | SR |
| MOL002910 | Carthamidin | 41.15 | 0.24 | 4 | SR |
| MOL002911 | 2,6,2′,4′-tetrahydroxy-6′-methoxychaleone | 69.04 | 0.22 | 0 | SR |
| MOL002913 | Dihydrobaicalin_qt | 40.04 | 0.21 | 4 | SR |
| MOL002914 | Eriodyctiol (flavanone) | 41.35 | 0.24 | 8 | SR |
| MOL002915 | Salvigenin | 49.07 | 0.33 | 18 | SR |
| MOL002917 | 5,2′,6′-Trihydroxy-7,8-dimethoxyflavone | 45.05 | 0.33 | 17 | SR |
| MOL002925 | 5,7,2′,6′-Tetrahydroxyflavone | 37.01 | 0.24 | 6 | SR |
| MOL002926 | Dihydrooroxylin A | 38.72 | 0.23 | 0 | SR |
| MOL002927 | Skullcapflavone II | 69.51 | 0.44 | 21 | SR |
| MOL002928 | Oroxylin a | 41.37 | 0.23 | 26 | SR |
| MOL002932 | Panicolin | 76.26 | 0.29 | 14 | SR |
| MOL002933 | 5,7,4′-Trihydroxy-8-methoxyflavone | 36.56 | 0.27 | 18 | SR |
| MOL002934 | NEOBAICALEIN | 104.34 | 0.44 | 22 | SR |
| MOL002937 | DIHYDROOROXYLIN | 66.06 | 0.23 | 11 | SR |
| MOL000358 | beta-sitosterol | 36.91 | 0.75 | 38 | SR |
| MOL000359 | Sitosterol | 36.91 | 0.75 | 3 | SR |
| MOL000525 | Norwogonin | 39.4 | 0.21 | 12 | SR |
| MOL000552 | 5,2′-Dihydroxy-6,7,8-trimethoxyflavone | 31.71 | 0.35 | 21 | SR |
| MOL000073 | ent-Epicatechin | 48.96 | 0.24 | 6 | SR |
| MOL000449 | Stigmasterol | 43.83 | 0.76 | 31 | SR |
| MOL001458 | Coptisine | 30.67 | 0.86 | 9 | SR |
| MOL001490 | bis[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate | 43.59 | 0.35 | 1 | SR |
| MOL001506 | Supraene | 33.55 | 0.42 | 0 | SR |
| MOL002879 | Diop | 43.59 | 0.39 | 3 | SR |
| MOL002897 | Epiberberine | 43.09 | 0.78 | 11 | SR |
| MOL008206 | Moslosooflavone | 44.09 | 0.25 | 25 | SR |
| MOL010415 | 11,13-Eicosadienoic acid, methyl ester | 39.28 | 0.23 | 1 | SR |
| MOL012245 | 5,7,4′-trihydroxy-6-methoxyflavanone | 36.63 | 0.27 | 6 | SR |
| MOL012246 | 5,7,4′-trihydroxy-8-methoxyflavanone | 74.24 | 0.26 | 6 | SR |
| MOL012266 | Rivularin | 37.94 | 0.37 | 22 | SR |
| MOL001677 | Asperglaucide | 58.02 | 0.52 | 5 | AR |
| MOL003773 | Mangiferolic acid | 36.16 | 0.84 | 0 | AR |
| MOL000422 | Kaempferol | 41.88 | 0.24 | 63 | AR |
| MOL004373 | Anhydroicaritin | 45.41 | 0.44 | 37 | AR |
| MOL004489 | Anemarsaponin F_qt | 60.06 | 0.79 | 1 | AR |
| MOL004492 | Chrysanthemaxanthin | 38.72 | 0.58 | 0 | AR |
| MOL004497 | Hippeastrine | 51.65 | 0.62 | 11 | AR |
| MOL004514 | Timosaponin B III_qt | 35.26 | 0.87 | 2 | AR |
| MOL000449 | Stigmasterol | 43.83 | 0.76 | 31 | AR |
| MOL004528 | Icariin I | 41.58 | 0.61 | 1 | AR |
| MOL004540 | Anemarsaponin C_qt | 35.5 | 0.87 | 3 | AR |
| MOL004542 | Anemarsaponin E_qt | 30.67 | 0.86 | 0 | AR |
| MOL000483 | (Z)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide | 118.35 | 0.26 | 8 | AR |
| MOL000546 | diosgenin | 80.88 | 0.81 | 16 | AR |
| MOL000631 | Coumaroyltyramine | 112.9 | 0.2 | 10 | AR |
| MOL001484 | Inermine | 75.18 | 0.54 | 17 | LR |
| MOL001792 | DFV | 32.76 | 0.18 | 12 | LR |
| MOL000211 | Mairin | 55.38 | 0.78 | 1 | LR |
| MOL002311 | Glycyrol | 90.78 | 0.67 | 11 | LR |
| MOL000239 | Jaranol | 50.83 | 0.29 | 13 | LR |
| MOL002565 | Medicarpin | 49.22 | 0.34 | 34 | LR |
| MOL000354 | Isorhamnetin | 49.6 | 0.31 | 37 | LR |
| MOL000359 | Sitosterol | 36.91 | 0.75 | 3 | LR |
| MOL003656 | Lupiwighteone | 51.64 | 0.37 | 21 | LR |
| MOL003896 | 7-Methoxy-2-methyl isoflavone | 42.56 | 0.2 | 43 | LR |
| MOL000392 | Formononetin | 69.67 | 0.21 | 39 | LR |
| MOL000417 | Calycosin | 47.75 | 0.24 | 22 | LR |
| MOL000422 | Kaempferol | 41.88 | 0.24 | 63 | LR |
| MOL004328 | Naringenin | 59.29 | 0.21 | 37 | LR |
| MOL004805 | (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one | 31.79 | 0.72 | 12 | LR |
| MOL004806 | Euchrenone | 30.29 | 0.57 | 10 | LR |
| MOL004808 | Glyasperin B | 65.22 | 0.44 | 21 | LR |
| MOL004810 | Glyasperin F | 75.84 | 0.54 | 18 | LR |
| MOL004811 | Glyasperin C | 45.56 | 0.4 | 24 | LR |
| MOL004814 | Isotrifoliol | 31.94 | 0.42 | 14 | LR |
| MOL004815 | (E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one | 39.62 | 0.35 | 20 | LR |
| MOL004820 | Kanzonols W | 50.48 | 0.52 | 21 | LR |
| MOL004824 | (2S)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one | 60.25 | 0.63 | 21 | LR |
| MOL004827 | Semilicoisoflavone B | 48.78 | 0.55 | 17 | LR |
| MOL004828 | Glepidotin A | 44.72 | 0.35 | 25 | LR |
| MOL004829 | Glepidotin B | 64.46 | 0.34 | 15 | LR |
| MOL004833 | Phaseolinisoflavan | 32.01 | 0.45 | 22 | LR |
| MOL004835 | Glypallichalcone | 61.6 | 0.19 | 27 | LR |
| MOL004838 | 8-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-5-chromenol | 58.44 | 0.38 | 6 | LR |
| MOL004841 | Licochalcone B | 76.76 | 0.19 | 19 | LR |
| MOL004848 | Licochalcone G | 49.25 | 0.32 | 17 | LR |
| MOL004849 | 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin | 59.62 | 0.43 | 23 | LR |
| MOL004855 | Licoricone | 63.58 | 0.47 | 15 | LR |
| MOL004856 | Gancaonin A | 51.08 | 0.4 | 20 | LR |
| MOL004857 | Gancaonin B | 48.79 | 0.45 | 22 | LR |
| MOL004860 | licorice glycoside E | 32.89 | 0.27 | 0 | LR |
| MOL004863 | 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromone | 66.37 | 0.41 | 18 | LR |
| MOL004864 | 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromone | 30.49 | 0.41 | 20 | LR |
| MOL004866 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone | 44.15 | 0.41 | 16 | LR |
| MOL004879 | Glycyrin | 52.61 | 0.47 | 17 | LR |
| MOL004882 | Licocoumarone | 33.21 | 0.36 | 7 | LR |
| MOL004883 | Licoisoflavone | 41.61 | 0.42 | 19 | LR |
| MOL004884 | Licoisoflavone B | 38.93 | 0.55 | 17 | LR |
| MOL004885 | Licoisoflavanone | 52.47 | 0.54 | 20 | LR |
| MOL004891 | Shinpterocarpin | 80.3 | 0.73 | 30 | LR |
| MOL004898 | (E)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one | 46.27 | 0.31 | 12 | LR |
| MOL004903 | Liquiritin | 65.69 | 0.74 | 6 | LR |
| MOL004904 | Licopyranocoumarin | 80.36 | 0.65 | 16 | LR |
| MOL004905 | 3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid | 34.32 | 0.55 | 0 | LR |
| MOL004907 | Glyzaglabrin | 61.07 | 0.35 | 18 | LR |
| MOL004908 | Glabridin | 53.25 | 0.47 | 25 | LR |
| MOL004910 | Glabranin | 52.9 | 0.31 | 11 | LR |
| MOL004911 | Glabrene | 46.27 | 0.44 | 19 | LR |
| MOL004912 | Glabrone | 52.51 | 0.5 | 21 | LR |
| MOL004913 | 1,3-dihydroxy-9-methoxy-6-benzofurano[3,2-c]chromenone | 48.14 | 0.43 | 10 | LR |
| MOL004914 | 1,3-dihydroxy-8,9-dimethoxy-6-benzofurano[3,2-c]chromenone | 62.9 | 0.53 | 9 | LR |
| MOL004915 | Eurycarpin A | 43.28 | 0.37 | 19 | LR |
| MOL004917 | Glycyroside | 37.25 | 0.79 | 0 | LR |
| MOL004924 | (-)-Medicocarpin | 40.99 | 0.95 | 2 | LR |
| MOL004935 | Sigmoidin-B | 34.88 | 0.41 | 6 | LR |
| MOL004941 | (2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one | 71.12 | 0.18 | 15 | LR |
| MOL004945 | (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one | 36.57 | 0.32 | 12 | LR |
| MOL004948 | Isoglycyrol | 44.7 | 0.84 | 7 | LR |
| MOL004949 | Isolicoflavonol | 45.17 | 0.42 | 15 | LR |
| MOL004957 | HMO | 38.37 | 0.21 | 27 | LR |
| MOL004959 | 1-Methoxyphaseollidin | 69.98 | 0.64 | 29 | LR |
| MOL004961 | Quercetin der. | 46.45 | 0.33 | 17 | LR |
| MOL004966 | 3′-Hydroxy-4′-O-Methylglabridin | 43.71 | 0.57 | 28 | LR |
| MOL000497 | Licochalcone a | 40.79 | 0.29 | 32 | LR |
| MOL004974 | 3′-Methoxyglabridin | 46.16 | 0.57 | 28 | LR |
| MOL004978 | 2-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]-5-methoxyphenol | 36.21 | 0.52 | 31 | LR |
| MOL004980 | Inflacoumarin A | 39.71 | 0.33 | 15 | LR |
| MOL004985 | icos-5-enoic acid | 30.7 | 0.2 | 1 | LR |
| MOL004988 | Kanzonol F | 32.47 | 0.89 | 8 | LR |
| MOL004989 | 6-prenylated Eriodictyol | 39.22 | 0.41 | 8 | LR |
| MOL004990 | 7,2′,4′-trihydroxy-5-methoxy-3-arylcoumarin | 83.71 | 0.27 | 15 | LR |
| MOL004991 | 7-Acetoxy-2-methylisoflavone | 38.92 | 0.26 | 25 | LR |
| MOL004993 | 8-prenylated eriodictyol | 53.79 | 0.4 | 8 | LR |
| MOL004996 | Gadelaidic acid | 30.7 | 0.2 | 1 | LR |
| MOL000500 | Vestitol | 74.66 | 0.21 | 30 | LR |
| MOL005000 | Gancaonin G | 60.44 | 0.39 | 20 | LR |
| MOL005001 | Gancaonin H | 50.1 | 0.78 | 12 | LR |
| MOL005003 | Licoagrocarpin | 58.81 | 0.58 | 29 | LR |
| MOL005007 | Glyasperins M | 72.67 | 0.59 | 26 | LR |
| MOL005008 | Glycyrrhiza flavonol A | 41.28 | 0.6 | 17 | LR |
| MOL005012 | Licoagroisoflavone | 57.28 | 0.49 | 18 | LR |
| MOL005013 | 18α-hydroxyglycyrrhetic acid | 41.16 | 0.71 | 0 | LR |
| MOL005016 | Odoratin | 49.95 | 0.3 | 20 | LR |
| MOL005017 | Phaseol | 78.77 | 0.58 | 14 | LR |
| MOL005018 | Xambioona | 54.85 | 0.87 | 8 | LR |
| MOL005020 | Dehydroglyasperins C | 53.82 | 0.37 | 18 | LR |
| MOL000098 | Quercetin | 46.43 | 0.28 | 154 | LR |