Table 2.
Main active ingredients in Buyang Huanwu Decoction.
| Molecule ID | Molecule name | OB/% | DL | HL | Source | |
|---|---|---|---|---|---|---|
| MOL002714 | Baicalein | 33.52 | 0.21 | 16.25 | red peony | |
| MOL004355 | Spinasterol | 42.98 | 0.76 | 5.32 | red peony | |
| MOL006999 | stigmast-7-en-3-ol | 37.42 | 0.75 | 5.85 | red peony | |
| MOL007004 | Albiflorin | 30.25 | 0.77 | 7.83 | red peony | |
| MOL007025 | Isobenzoylpaeoniflorin | 31.14 | 0.54 | 21.1 | red peony | |
| MOL002883 | Ethyloleate (NF) | 32.4 | 0.19 | 4.85 | red peony | |
| MOL001494 | Mandenol | 42 | 0.19 | 5.39 | Chuanxiong | |
| MOL002135 | Myricanone | 40.6 | 0.51 | 4.39 | Chuanxiong | |
| MOL002151 | Senkyunone | 47.66 | 0.24 | 2.42 | Chuanxiong | |
| MOL002157 | Wallichilide | 42.31 | 0.71 | 6.85 | Chuanxiong | |
| MOL000359 | Sitosterol | 36.91 | 0.75 | 5.37 | Chuanxiong | |
| MOL000358 | beta-sitosterol | 36.91 | 0.75 | 5.36 | Angelica | |
| MOL000449 | Stigmasterol | 43.83 | 0.76 | 5.57 | Angelica | |
| MOL000953 | CLR | 37.87 | 0.68 | 4.52 | Earthworm | |
| MOL005030 | gondoicacid | 30.7 | 0.2 | 4.79 | Earthworm | |
| MOL006202 | LAX | 44.11 | 0.2 | 5.63 | Earthworm | |
| MOL008698 | Dihydrocapsaicin | 47.07 | 0.19 | 2.98 | Earthworm | |
| MOL010485 | EPA | 45.66 | 0.21 | 5.35 | Earthworm | |
| MOL005320 | Arachidonate | 45.57 | 0.2 | 7.56 | Earthworm | |
| MOL002712 | 6-Hydroxykaempferol | 62.13 | 0.27 | 14.29 | safflower | |
| MOL002694 | 4-[(E)-4-(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)but -2-enylidene]-2,6-dimethoxycyclohexa-2,5-dien-1 -one | 48.47 | 0.36 | 3.24 | safflower | |
| MOL002710 | Pyrethrin II | 48.36 | 0.35 | 1.79 | safflower | |
| MOL000098 | Quercetin | 46.43 | 0.28 | 14.4 | safflower | |
| MOL002757 | 7,8-dimethyl-1H-pyrimido[5,6- g]quinoxaline -2,4-dione | 45.75 | 0.19 | -0.72 | safflower | |
| MOL002721 | Quercetagetin | 45.01 | 0.31 | 13.82 | safflower | |
| MOL000422 | Kaempferol | 41.88 | 0.24 | 14.74 | safflower | |
| MOL000953 | CLR | 37.87 | 0.68 | 4.52 | safflower | |
| MOL000006 | Luteolin | 36.16 | 0.25 | 15.94 | safflower | |
| MOL002714 | Baicalein | 33.52 | 0.21 | 16.25 | safflower | |
| MOL002719 | 6-Hydroxynaringenin | 33.23 | 0.24 | 15.67 | safflower | |
| MOL000211 | Mairin | 55.38 | 0.78 | 8.87 | Astragalus | |
| MOL000239 | Jaranol | 50.83 | 0.29 | 15.5 | Astragalus | |
| MOL000354 | Isorhamnetin | 49.6 | 0.31 | 14.34 | Astragalus | |
| MOL000371 | 3,9-di-O-methylnissolin | 53.74 | 0.48 | 9 | Astragalus | |
| MOL000380 | (6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-benzofurano[3,2- c]chromen -3-ol | 64.26 | 0.42 | 8.49 | Astragalus | |
| MOL000398 | Isoflavone | 109.99 | 0.3 | 15.51 | Astragalus | |
| MOL000422 | Kaempferol | 41.88 | 0.24 | 14.74 | Astragalus | |
| MOL000438 | (3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)chroman -7-ol | 67.67 | 0.26 | 2.9 | Astragalus | |
| MOL000098 | Quercetin | 46.43 | 0.28 | 14.4 | Astragalus | |
| MOL001323 | Sitosterolalpha1 | 43.28 | 0.78 | 5.64 | peach kernel | |
| MOL001328 | 2,3-didehydroGA70 | 63.29 | 0.5 | 7.62 | peach kernel | |
| MOL001329 | 2,3-didehydroGA77 | 88.08 | 0.53 | 7.6 | peach kernel | |
| MOL001339 | GA119 | 76.36 | 0.49 | 8.35 | peach kernel | |
| MOL001340 | GA120 | 84.85 | 0.45 | 8.4 | peach kernel | |
| MOL001342 | GA121-isolactone | 72.7 | 0.54 | 7.63 | peach kernel | |
| MOL001343 | GA122 | 64.79 | 0.5 | 7.01 | peach kernel | |
| MOL001344 | GA122-isolactone | 88.11 | 0.54 | 7.4 | peach kernel | |
| MOL001350 | GA30 | 61.72 | 0.54 | 8.74 | peach kernel | |
| MOL001352 | GA54 | 64.21 | 0.53 | 10.19 | peach kernel | |
| MOL001353 | GA60 | 93.17 | 0.53 | 7.9 | peach kernel | |
| MOL001358 | gibberellin7 | 73.8 | 0.5 | 9.79 | peach kernel | |
| MOL00136 0 | GA77 | 87.89 | 0.53 | 7.28 | peach kernel | |
| MOL001361 | GA87 | 68.85 | 0.57 | 8.76 | peach kernel | |
| MOL001371 | Populoside_qt | 108.89 | 0.2 | 5.86 | peach kernel | |
| MOL000296 | Hederagenin | 36.91 | 0.75 | 5.35 | peach kernel | |
| MOL000358 | beta-sitosterol | 36.91 | 0.75 | 5.36 | peach kernel | |
DL = drug-likeness, OB = oral bioavailability.