Table 1. 136 candidate compounds in SJZ decoction.
| Resource | Mol ID | Molecule name | OB (%) | DL |
|---|---|---|---|---|
| Ginseng | MOL005399 | alexandrin_qt | 36.91 | 0.75 |
| Ginseng | MOL005308 | Aposiopolamine | 66.65 | 0.22 |
| Ginseng | MOL005320 | arachidonate | 45.57 | 0.2 |
| Ginseng | MOL000358 | beta-sitosterol | 36.91 | 0.75 |
| Ginseng | MOL005314 | Celabenzine | 101.88 | 0.49 |
| Ginseng | MOL004492 | Chrysanthemaxanthin | 38.72 | 0.58 |
| Ginseng | MOL005317 | Deoxyharringtonine | 39.27 | 0.81 |
| Ginseng | MOL005318 | Dianthramine | 40.45 | 0.2 |
| Ginseng | MOL002879 | Diop | 43.59 | 0.39 |
| Ginseng | MOL005321 | Frutinone A | 65.9 | 0.34 |
| Ginseng | MOL000787 | Fumarine | 59.26 | 0.83 |
| Ginseng | MOL005401 | ginsenoside Rg5_qt | 39.56 | 0.79 |
| Ginseng | MOL005344 | ginsenoside rh2 | 36.32 | 0.56 |
| Ginseng | MOL005348 | Ginsenoside-Rh4_qt | 31.11 | 0.78 |
| Ginseng | MOL005356 | Girinimbin | 61.2 | 0.31 |
| Ginseng | MOL005357 | Gomisin B | 31.99 | 0.83 |
| Ginseng | MOL003648 | Inermin | 65.83 | 0.54 |
| Ginseng | MOL000422 | kaempferol | 41.88 | 0.24 |
| Ginseng | MOL005360 | malkangunin | 57.71 | 0.63 |
| Ginseng | MOL005376 | Panaxadiol | 33.09 | 0.79 |
| Ginseng | MOL000449 | Stigmasterol | 43.83 | 0.76 |
| Ginseng | MOL005384 | suchilactone | 57.52 | 0.56 |
| Largehead Atractylodes | MOL000020 | 12-senecioyl-2E,8E,10E-atractylentriol | 62.4 | 0.22 |
| Largehead Atractylodes | MOL000021 | 14-acetyl-12-senecioyl-2E,8E,10E-atractylentriol | 60.31 | 0.31 |
| Largehead Atractylodes | MOL000022 | 14-acetyl-12-senecioyl-2E,8Z,10E-atractylentriol | 63.37 | 0.3 |
| Largehead Atractylodes | MOL000028 | α-Amyrin | 39.51 | 0.76 |
| Largehead Atractylodes | MOL000033 | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | 36.23 | 0.78 |
| Largehead Atractylodes | MOL000049 | 3β-acetoxyatractylone | 54.07 | 0.22 |
| Largehead Atractylodes | MOL000072 | 8β-ethoxy atractylenolide III | 35.95 | 0.21 |
| Indian Bread | MOL000273 | (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid | 30.93 | 0.81 |
| Indian Bread | MOL000275 | Trametenolic acid | 38.71 | 0.8 |
| Indian Bread | MOL000276 | 7,9(11)-dehydropachymic acid | 35.11 | 0.81 |
| Indian Bread | MOL000279 | Cerevisterol | 37.96 | 0.77 |
| Indian Bread | MOL000280 | (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid | 31.07 | 0.82 |
| Indian Bread | MOL000282 | ergosta-7,22E-dien-3beta-ol | 43.51 | 0.72 |
| Indian Bread | MOL000283 | Ergosterol peroxide | 40.36 | 0.81 |
| Indian Bread | MOL000285 | (2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid | 38.26 | 0.82 |
| Indian Bread | MOL000287 | 3beta-Hydroxy-24-methylene-8-lanostene-21-oic acid | 38.7 | 0.81 |
| Indian Bread | MOL000289 | Pachymic acid | 33.63 | 0.81 |
| Indian Bread | MOL000290 | Poricoic acid A | 30.61 | 0.76 |
| Indian Bread | MOL000291 | Poricoic acid B | 30.52 | 0.75 |
| Indian Bread | MOL000292 | Poricoic acid C | 38.15 | 0.75 |
| Indian Bread | MOL000296 | Hederagenin | 36.91 | 0.75 |
| Indian Bread | MOL000300 | Dehydroeburicoic acid | 44.17 | 0.83 |
| Glycyrrhiza inflata | MOL000098 | Quercetin | 46.43 | 0.28 |
| Glycyrrhiza inflata | MOL000211 | Mairin | 55.38 | 0.78 |
| Glycyrrhiza inflata | MOL000239 | Jaranol | 50.83 | 0.29 |
| Glycyrrhiza inflata | MOL000354 | Isorhamnetin | 49.6 | 0.31 |
| Glycyrrhiza inflata | MOL000359 | Sitosterol | 36.91 | 0.75 |
| Glycyrrhiza inflata | MOL000392 | Formononetin | 69.67 | 0.21 |
| Glycyrrhiza inflata | MOL000417 | Calycosin | 47.75 | 0.24 |
| Glycyrrhiza inflata | MOL000422 | Kaempferol | 41.88 | 0.24 |
| Glycyrrhiza inflata | MOL000497 | licochalcone a | 40.79 | 0.29 |
| Glycyrrhiza inflata | MOL000500 | Vestitol | 74.66 | 0.21 |
| Glycyrrhiza inflata | MOL001484 | Inermine | 75.18 | 0.54 |
| Glycyrrhiza inflata | MOL001792 | DFV | 32.76 | 0.18 |
| Glycyrrhiza inflata | MOL002311 | Glycyrol | 90.78 | 0.67 |
| Glycyrrhiza inflata | MOL002565 | Medicarpin | 49.22 | 0.34 |
| Glycyrrhiza inflata | MOL003656 | Lupiwighteone | 51.64 | 0.37 |
| Glycyrrhiza inflata | MOL003896 | 7-Methoxy-2-methyl isoflavone | 42.56 | 0.2 |
| Glycyrrhiza inflata | MOL004328 | naringenin | 59.29 | 0.21 |
| Glycyrrhiza inflata | 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 |
| Glycyrrhiza inflata | MOL004806 | Euchrenone | 30.29 | 0.57 |
| Glycyrrhiza inflata | MOL004808 | Glyasperin B | 65.22 | 0.44 |
| Glycyrrhiza inflata | MOL004810 | Glyasperin F | 75.84 | 0.54 |
| Glycyrrhiza inflata | MOL004811 | Glyasperin C | 45.56 | 0.4 |
| Glycyrrhiza inflata | MOL004814 | Isotrifoliol | 31.94 | 0.42 |
| Glycyrrhiza inflata | MOL004815 | (E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one | 39.62 | 0.35 |
| Glycyrrhiza inflata | MOL004820 | kanzonols W | 50.48 | 0.52 |
| Glycyrrhiza inflata | 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 |
| Glycyrrhiza inflata | MOL004827 | Semilicoisoflavone B | 48.78 | 0.55 |
| Glycyrrhiza inflata | MOL004828 | Glepidotin A | 44.72 | 0.35 |
| Glycyrrhiza inflata | MOL004829 | Glepidotin B | 64.46 | 0.34 |
| Glycyrrhiza inflata | MOL004833 | Phaseolinisoflavan | 32.01 | 0.45 |
| Glycyrrhiza inflata | MOL004835 | Glypallichalcone | 61.6 | 0.19 |
| Glycyrrhiza inflata | MOL004838 | 8-(6-hydroxy-2-benzofuranyl)-2,2-dimethyl-5-chromenol | 58.44 | 0.38 |
| Glycyrrhiza inflata | MOL004841 | Licochalcone B | 76.76 | 0.19 |
| Glycyrrhiza inflata | MOL004848 | Licochalcone G | 49.25 | 0.32 |
| Glycyrrhiza inflata | MOL004849 | 3-(2,4-dihydroxyphenyl)-8-(1,1-dimethylprop-2-enyl)-7-hydroxy-5-methoxy-coumarin | 59.62 | 0.43 |
| Glycyrrhiza inflata | MOL004855 | Licoricone | 63.58 | 0.47 |
| Glycyrrhiza inflata | MOL004856 | Gancaonin A | 51.08 | 0.4 |
| Glycyrrhiza inflata | MOL004857 | Gancaonin B | 48.79 | 0.45 |
| Glycyrrhiza inflata | MOL004860 | Licorice glycoside E | 32.89 | 0.27 |
| Glycyrrhiza inflata | MOL004863 | 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromone | 66.37 | 0.41 |
| Glycyrrhiza inflata | MOL004864 | 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromone | 30.49 | 0.41 |
| Glycyrrhiza inflata | MOL004866 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone | 44.15 | 0.41 |
| Glycyrrhiza inflata | MOL004879 | Glycyrin | 52.61 | 0.47 |
| Glycyrrhiza inflata | MOL004882 | Licocoumarone | 33.21 | 0.36 |
| Glycyrrhiza inflata | MOL004883 | Licoisoflavone | 41.61 | 0.42 |
| Glycyrrhiza inflata | MOL004884 | Licoisoflavone B | 38.93 | 0.55 |
| Glycyrrhiza inflata | MOL004885 | Licoisoflavanone | 52.47 | 0.54 |
| Glycyrrhiza inflata | MOL004891 | Shinpterocarpin | 80.3 | 0.73 |
| Glycyrrhiza inflata | 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 |
| Glycyrrhiza inflata | MOL004903 | Liquiritin | 65.69 | 0.74 |
| Glycyrrhiza inflata | MOL004904 | Licopyranocoumarin | 80.36 | 0.65 |
| Glycyrrhiza inflata | MOL004905 | 3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid | 34.32 | 0.55 |
| Glycyrrhiza inflata | MOL004907 | Glyzaglabrin | 61.07 | 0.35 |
| Glycyrrhiza inflata | MOL004908 | Glabridin | 53.25 | 0.47 |
| Glycyrrhiza inflata | MOL004910 | Glabranin | 52.9 | 0.31 |
| Glycyrrhiza inflata | MOL004911 | Glabrene | 46.27 | 0.44 |
| Glycyrrhiza inflata | MOL004912 | Glabrone | 52.51 | 0.5 |
| Glycyrrhiza inflata | MOL004913 | 1,3-dihydroxy-9-methoxy-6-benzofurano[3,2-c]chromenone | 48.14 | 0.43 |
| Glycyrrhiza inflata | MOL004914 | 1,3-dihydroxy-8,9-dimethoxy-6-benzofurano[3,2-c]chromenone | 62.9 | 0.53 |
| Glycyrrhiza inflata | MOL004915 | Eurycarpin A | 43.28 | 0.37 |
| Glycyrrhiza inflata | MOL004917 | Glycyroside | 37.25 | 0.79 |
| Glycyrrhiza inflata | MOL004924 | (-)-Medicocarpin | 40.99 | 0.95 |
| Glycyrrhiza inflata | MOL004935 | Sigmoidin-B | 34.88 | 0.41 |
| Glycyrrhiza inflata | MOL004941 | (2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one | 71.12 | 0.18 |
| Glycyrrhiza inflata | MOL004945 | (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one | 36.57 | 0.32 |
| Glycyrrhiza inflata | MOL004948 | Isoglycyrol | 44.7 | 0.84 |
| Glycyrrhiza inflata | MOL004949 | Isolicoflavonol | 45.17 | 0.42 |
| Glycyrrhiza inflata | MOL004957 | HMO | 38.37 | 0.21 |
| Glycyrrhiza inflata | MOL004959 | 1-Methoxyphaseollidin | 69.98 | 0.64 |
| Glycyrrhiza inflata | MOL004961 | Quercetin der. | 46.45 | 0.33 |
| Glycyrrhiza inflata | MOL004966 | 3'-Hydroxy-4'-O-Methylglabridin | 43.71 | 0.57 |
| Glycyrrhiza inflata | MOL004974 | 3'-Methoxyglabridin | 46.16 | 0.57 |
| Glycyrrhiza inflata | MOL004978 | 2-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]-5-methoxyphenol | 36.21 | 0.52 |
| Glycyrrhiza inflata | MOL004980 | Inflacoumarin A | 39.71 | 0.33 |
| Glycyrrhiza inflata | MOL004985 | icos-5-enoic acid | 30.7 | 0.2 |
| Glycyrrhiza inflata | MOL004988 | Kanzonol F | 32.47 | 0.89 |
| Glycyrrhiza inflata | MOL004989 | 6-prenylated eriodictyol | 39.22 | 0.41 |
| Glycyrrhiza inflata | MOL004990 | 7,2',4'-trihydroxy-5-methoxy-3-arylcoumarin | 83.71 | 0.27 |
| Glycyrrhiza inflata | MOL004991 | 7-Acetoxy-2-methylisoflavone | 38.92 | 0.26 |
| Glycyrrhiza inflata | MOL004993 | 8-prenylated eriodictyol | 53.79 | 0.4 |
| Glycyrrhiza inflata | MOL004996 | Gadelaidic acid | 30.7 | 0.2 |
| Glycyrrhiza inflata | MOL005000 | Gancaonin G | 60.44 | 0.39 |
| Glycyrrhiza inflata | MOL005001 | Gancaonin H | 50.1 | 0.78 |
| Glycyrrhiza inflata | MOL005003 | Licoagrocarpin | 58.81 | 0.58 |
| Glycyrrhiza inflata | MOL005007 | Glyasperins M | 72.67 | 0.59 |
| Glycyrrhiza inflata | MOL005008 | Glycyrrhiza flavonol A | 41.28 | 0.6 |
| Glycyrrhiza inflata | MOL005012 | Licoagroisoflavone | 57.28 | 0.49 |
| Glycyrrhiza inflata | MOL005013 | 18α-hydroxyglycyrrhetic acid | 41.16 | 0.71 |
| Glycyrrhiza inflata | MOL005016 | Odoratin | 49.95 | 0.3 |
| Glycyrrhiza inflata | MOL005017 | Phaseol | 78.77 | 0.58 |
| Glycyrrhiza inflata | MOL005018 | Xambioona | 54.85 | 0.87 |
| Glycyrrhiza inflata | MOL005020 | Dehydroglyasperins C | 53.82 | 0.37 |
SJZ, Si Jun Zi decoction; OB, oral bioavailability DL, drug-likeness.