| 中药 | Mol ID | Molecule name | MW (相对分子质量) | OB (%) > 30 | DL > 0.18 |
| 白术 | MOL000022 | 14-acetyl-12-senecioyl-2E,8Z, 10E-atractylentriol | 356.45 | 63.37 | 0.3 |
| 白术 | 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 | 428.82 | 36.23 | 0.78 |
| 白术 | MOL000049 | 3β-acetoxyatractylone | 274.39 | 54.07 | 0.22 |
| 白术 | MOL000072 | 8β-ethoxy atractylenolide III | 276.41 | 35.95 | 0.21 |
| 干姜 | MOL002464 | 1-Monolinolein | 354.59 | 37.18 | 0.3 |
| 干姜 | MOL002501 | [(1S)-3-[(E)-but-2-enyl]-2-methyl-4 -oxo-1-cyclopent-2-enyl](1R,3R)-3-[(E) -3-methoxy-2-methyl-3-oxoprop-1-enyl] -2,2-dimethylcyclopropane-1-carboxylate | 360.49 | 62.52 | 0.31 |
| 干姜 | MOL002514 | Sexangularetin | 316.28 | 62.86 | 0.3 |
| 干姜 | MOL000358 | beta-sitosterol | 414.79 | 36.91 | 0.75 |
| 干姜 | MOL000359 | sitosterol | 414.79 | 36.91 | 0.75 |
| 人参 | MOL002879 | Diop | 390.62 | 43.59 | 0.39 |
| 人参 | MOL000449 | Stigmasterol | 412.77 | 43.83 | 0.76 |
| 人参 | MOL003648 | Inermin | 284.28 | 65.83 | 0.54 |
| 人参 | MOL000358 | beta-sitosterol | 414.79 | 36.91 | 0.75 |
| 人参 | MOL000422 | kaempferol | 286.25 | 41.88 | 0.24 |
| 附子 | MOL002211 | 11,14-eicosadienoic acid | 308.56 | 39.99 | 0.2 |
| 附子 | MOL002388 | Delphin_qt | 303.26 | 57.76 | 0.28 |
| 附子 | MOL002392 | Deltoin | 328.39 | 46.69 | 0.37 |
| 附子 | MOL002395 | Deoxyandrographolide | 334.5 | 56.3 | 0.31 |
| 附子 | MOL002398 | Karanjin | 292.3 | 69.56 | 0.34 |
| 附子 | MOL000359 | sitosterol | 414.79 | 36.91 | 0.75 |
| 甘草 | MOL000098 | quercetin | 302.25 | 46.43 | 0.28 |
| 甘草 | MOL000211 | Mairin | 456.78 | 55.38 | 0.78 |
| 甘草 | MOL000239 | Jaranol | 314.31 | 50.83 | 0.29 |
| 甘草 | MOL000354 | isorhamnetin | 316.28 | 49.6 | 0.31 |
| 甘草 | MOL000359 | sitosterol | 414.79 | 36.91 | 0.75 |
| 甘草 | MOL000392 | formononetin | 268.28 | 69.67 | 0.21 |
| 甘草 | MOL000417 | Calycosin | 284.28 | 47.75 | 0.24 |
| 甘草 | MOL000422 | kaempferol | 286.25 | 41.88 | 0.24 |
| 甘草 | MOL000497 | licochalcone a | 338.43 | 40.79 | 0.29 |
| 甘草 | MOL000500 | Vestitol | 272.32 | 74.66 | 0.21 |
| 甘草 | MOL001484 | Inermine | 284.28 | 75.18 | 0.54 |
| 甘草 | MOL001792 | DFV | 256.27 | 32.76 | 0.18 |
| 甘草 | MOL002311 | Glycyrol | 366.39 | 90.78 | 0.67 |
| 甘草 | MOL002565 | Medicarpin | 270.3 | 49.22 | 0.34 |
| 甘草 | MOL003656 | Lupiwighteone | 338.38 | 51.64 | 0.37 |
| 甘草 | MOL003896 | 7-Methoxy-2-methyl isoflavone | 266.31 | 42.56 | 0.2 |
| 甘草 | MOL004328 | naringenin | 272.27 | 59.29 | 0.21 |
| 甘草 | MOL004805 | (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl) phenyl]-8,8-dimethyl-2,3-dihydropyrano [2,3-f]chromen-4-one | 390.51 | 31.79 | 0.72 |
| 甘草 | MOL004806 | euchrenone | 406.56 | 30.29 | 0.57 |
| 甘草 | MOL004808 | glyasperin B | 370.43 | 65.22 | 0.44 |
| 甘草 | MOL004810 | glyasperin F | 354.38 | 75.84 | 0.54 |
| 甘草 | MOL004811 | Glyasperin C | 356.45 | 45.56 | 0.4 |
| 甘草 | MOL004814 | Isotrifoliol | 298.26 | 31.94 | 0.42 |
| 甘草 | MOL004815 | (E)-1-(2,4-dihydroxyphenyl)-3-(2,2 -dimethylchromen-6-yl)prop-2-en-1-one | 322.38 | 39.62 | 0.35 |
| 甘草 | MOL004820 | kanzonols W | 336.36 | 50.48 | 0.52 |
| 甘草 | MOL004824 | (2S)-6-(2,4-dihydroxyphenyl) -2-(2-hydroxypropan-2-yl)-4-methoxy -2,3-dihydrofuro[3,2-g]chromen-7-one | 384.41 | 60.25 | 0.63 |
| 甘草 | MOL004827 | Semilicoisoflavone B | 352.36 | 48.78 | 0.55 |
| 甘草 | MOL004828 | Glepidotin A | 338.38 | 44.72 | 0.35 |
| 甘草 | MOL004829 | Glepidotin B | 340.4 | 64.46 | 0.34 |
| 甘草 | MOL004833 | Phaseolinisoflavan | 324.4 | 32.01 | 0.45 |
| 甘草 | MOL004835 | Glypallichalcone | 284.33 | 61.6 | 0.19 |
| 甘草 | MOL004838 | 8-(6-hydroxy-2-benzofuranyl) -2,2-dimethyl-5-chromenol | 308.35 | 58.44 | 0.38 |
| 甘草 | MOL004841 | Licochalcone B | 286.3 | 76.76 | 0.19 |
| 甘草 | MOL004848 | licochalcone G | 354.43 | 49.25 | 0.32 |
| 甘草 | MOL004849 | 3-(2,4-dihydroxyphenyl) -8-(1,1-dimethylprop-2-enyl) -7-hydroxy-5-methoxy-coumarin | 368.41 | 59.62 | 0.43 |
| 甘草 | MOL004855 | Licoricone | 382.44 | 63.58 | 0.47 |
| 甘草 | MOL004856 | Gancaonin A | 352.41 | 51.08 | 0.4 |
| 甘草 | MOL004857 | Gancaonin B | 368.41 | 48.79 | 0.45 |
| 甘草 | MOL004863 | 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy -8-(3-methylbut-2-enyl)chromone | 693.71 | 32.89 | 0.27 |
| 甘草 | MOL004864 | 5,7-dihydroxy-3-(4-methoxyphenyl) -8-(3-methylbut-2-enyl)chromone | 352.41 | 30.49 | 0.41 |
| 甘草 | MOL004866 | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy -6-(3-methylbut-2-enyl)chromone | 354.38 | 44.15 | 0.41 |
| 甘草 | MOL004879 | Glycyrin | 382.44 | 52.61 | 0.47 |
| 甘草 | MOL004882 | Licocoumarone | 340.4 | 33.21 | 0.36 |
| 甘草 | MOL004883 | Licoisoflavone | 354.38 | 41.61 | 0.42 |
| 甘草 | MOL004884 | Licoisoflavone B | 352.36 | 38.93 | 0.55 |
| 甘草 | MOL004885 | licoisoflavanone | 354.38 | 52.47 | 0.54 |
| 甘草 | MOL004891 | shinpterocarpin | 322.38 | 80.3 | 0.73 |
| 甘草 | MOL004898 | (E)-3-[3,4-dihydroxy-5-(3-methylbut -2-enyl)phenyl]-1-(2,4-dihydroxyphenyl) prop-2-en-1-one | 340.4 | 46.27 | 0.31 |
| 甘草 | MOL004903 | liquiritin | 418.43 | 65.69 | 0.74 |
| 甘草 | MOL004904 | licopyranocoumarin | 384.41 | 80.36 | 0.65 |
| 甘草 | MOL004907 | Glyzaglabrin | 512.75 | 34.32 | 0.55 |
| 甘草 | MOL004908 | Glabridin | 324.4 | 53.25 | 0.47 |
| 甘草 | MOL004910 | Glabranin | 324.4 | 52.9 | 0.31 |
| 甘草 | MOL004911 | Glabrene | 322.38 | 46.27 | 0.44 |
| 甘草 | MOL004912 | Glabrone | 336.36 | 52.51 | 0.5 |
| 甘草 | MOL004913 | 1,3-dihydroxy-9-methoxy-6-benzofurano [3,2-c]chromenone | 298.26 | 48.14 | 0.43 |
| 甘草 | MOL004914 | 1,3-dihydroxy-8,9-dimethoxy-6-benzofurano [3,2-c]chromenone | 328.29 | 62.9 | 0.53 |
| 甘草 | MOL004915 | Eurycarpin A | 338.38 | 43.28 | 0.37 |
| 甘草 | MOL004924 | (-)-Medicocarpin | 432.46 | 40.99 | 0.95 |
| 甘草 | MOL004935 | Sigmoidin-B | 356.4 | 34.88 | 0.41 |
| 甘草 | MOL004941 | (2R)-7-hydroxy-2-(4-hydroxyphenyl) chroman-4-one | 256.27 | 71.12 | 0.18 |
| 甘草 | MOL004945 | (2S)-7-hydroxy-2-(4-hydroxyphenyl) -8-(3-methylbut-2-enyl)chroman-4-one | 324.4 | 36.57 | 0.32 |
| 甘草 | MOL004948 | Isoglycyrol | 366.39 | 44.7 | 0.84 |
| 甘草 | MOL004949 | Isolicoflavonol | 354.38 | 45.17 | 0.42 |
| 甘草 | MOL004957 | HMO | 268.28 | 38.37 | 0.21 |
| 甘草 | MOL004959 | 1-Methoxyphaseollidin | 354.43 | 69.98 | 0.64 |
| 甘草 | MOL004961 | Quercetin der. | 330.31 | 46.45 | 0.33 |
| 甘草 | MOL004966 | 3’-Hydroxy-4’-O-Methylglabridin | 354.43 | 43.71 | 0.57 |
| 甘草 | MOL004974 | 3’-Methoxyglabridin | 354.43 | 46.16 | 0.57 |
| 甘草 | MOL004978 | 2-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano [6,5-f]chromen-3-yl]-5-methoxyphenol | 338.43 | 36.21 | 0.52 |
| 甘草 | MOL004980 | Inflacoumarin A | 322.38 | 39.71 | 0.33 |
| 甘草 | MOL004985 | icos-5-enoic acid | 310.58 | 30.7 | 0.2 |
| 甘草 | MOL004988 | Kanzonol F | 420.54 | 32.47 | 0.89 |
| 甘草 | MOL004989 | 6-prenylated eriodictyol | 356.4 | 39.22 | 0.41 |
| 甘草 | MOL004990 | 7,2’,4’-trihydroxy-5-methoxy -3-arylcoumarin | 300.28 | 83.71 | 0.27 |
| 甘草 | MOL004991 | 7-Acetoxy-2-methylisoflavone | 294.32 | 38.92 | 0.26 |
| 甘草 | MOL004993 | 8-prenylated eriodictyol | 356.4 | 53.79 | 0.4 |
| 甘草 | MOL004996 | gadelaidic acid | 310.58 | 30.7 | 0.2 |
| 甘草 | MOL005000 | Gancaonin G | 352.41 | 60.44 | 0.39 |
| 甘草 | MOL005001 | Gancaonin H | 420.49 | 50.1 | 0.78 |
| 甘草 | MOL005003 | Licoagrocarpin | 338.43 | 58.81 | 0.58 |
| 甘草 | MOL005007 | Glyasperins M | 368.41 | 72.67 | 0.59 |
| 甘草 | MOL005008 | Glycyrrhiza flavonol A | 370.38 | 41.28 | 0.6 |
| 甘草 | MOL005012 | Licoagroisoflavone | 336.36 | 57.28 | 0.49 |
| 甘草 | MOL005016 | Odoratin | 314.31 | 49.95 | 0.3 |
| 甘草 | MOL005017 | Phaseol | 336.36 | 78.77 | 0.58 |
| 甘草 | MOL005018 | Xambioona | 388.49 | 54.85 | 0.87 |
| 甘草 | MOL005020 | dehydroglyasperins C | 340.4 | 53.82 | 0.37 |