Table 1.
The active compounds in the five main herbal medicines of Cuyuxunxi prescription.
| Herbs | Mol ID | Molecule name | MW | A log P | OB (%) | Caco‐2 | BBB | DL |
|---|---|---|---|---|---|---|---|---|
| Sophorae Flavescentis Radix | MOL001040 | (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one | 272.27 | 2.3 | 42.36 | 0.38 | −0.48 | 0.21 |
| MOL001484 | Inermine | 284.28 | 2.44 | 75.18 | 0.89 | 0.4 | 0.54 | |
| MOL003627 | Sophocarpine | 246.39 | 1.39 | 64.26 | 0.99 | 1 | 0.25 | |
| MOL003648 | Inermin | 284.28 | 2.44 | 65.83 | 0.91 | 0.36 | 0.54 | |
| MOL003673 | Wighteone | 338.38 | 3.92 | 42.8 | 0.64 | −0.16 | 0.36 | |
| MOL003676 | Sophoramine | 244.37 | 1.15 | 42.16 | 1.43 | 1.53 | 0.25 | |
| MOL003680 | Sophoridine | 248.41 | 1.42 | 60.07 | 1.13 | 1.14 | 0.25 | |
| MOL000392 | Formononetin | 268.28 | 2.58 | 69.67 | 0.78 | 0.02 | 0.21 | |
| MOL004580 | cis-Dihydroquercetin | 304.27 | 1.49 | 66.44 | −0.34 | −1.11 | 0.27 | |
| MOL005100 | 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one | 302.3 | 2.28 | 47.74 | 0.28 | −0.3 | 0.27 | |
| MOL005944 | Matrine | 248.41 | 1.42 | 63.77 | 1.39 | 1.52 | 0.25 | |
| MOL006562 | (+)-7,11-Dehydromatrine, (leontalbinine) | 246.39 | 1.42 | 62.08 | 1.06 | 1.12 | 0.25 | |
| MOL006564 | (+)-Allomatrine | 248.41 | 1.42 | 58.87 | 1.08 | 1.13 | 0.25 | |
| MOL006565 | AIDS211310 | 248.41 | 1.42 | 68.68 | 1.15 | 1.38 | 0.25 | |
| MOL006566 | (+)-Lehmannine | 246.39 | 1.11 | 58.34 | 1.21 | 1.36 | 0.25 | |
| MOL006568 | Isosophocarpine | 246.39 | 1.39 | 61.57 | 1.39 | 1.45 | 0.25 | |
| MOL006571 | Anagyrine | 244.37 | 1.15 | 62.01 | 1.16 | 1.13 | 0.24 | |
| MOL006573 | 13,14-Dehydrosophoridine | 246.39 | 1.39 | 65.34 | 1.06 | 1.11 | 0.25 | |
| MOL006582 | 5α,9α-Dihydroxymatrine | 280.41 | −0.3 | 40.93 | 0.04 | −0.43 | 0.32 | |
| MOL006583 | 7,11-Dehydromatrine | 246.39 | 1.42 | 44.43 | 1.11 | 1.13 | 0.25 | |
| MOL006596 | Glyceollin | 338.38 | 2.85 | 97.27 | 0.53 | −0.19 | 0.76 | |
| MOL003347 | Hyperforin | 536.87 | 8.62 | 44.03 | 0.87 | 0.4 | 0.6 | |
| MOL006604 | (2S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one | 354.43 | 4.41 | 48.09 | 0.8 | 0 | 0.39 | |
| MOL006613 | Kushenin | 286.3 | 2.39 | 47.62 | 0.71 | 0.35 | 0.38 | |
| MOL006619 | Kushenol J | 580.59 | −0.87 | 51.39 | −2.2 | −3.12 | 0.74 | |
| MOL006620 | Kushenol J_qt | 286.3 | 2.27 | 50.86 | 0.24 | −0.27 | 0.24 | |
| MOL006622 | Kushenol O | 562.57 | −0.56 | 42.41 | −1.67 | −2.25 | 0.76 | |
| MOL006623 | Kushenol T | 442.55 | 4.46 | 51.28 | −0.05 | −0.95 | 0.64 | |
| MOL006626 | Leachianone G | 356.4 | 3.89 | 60.97 | 0.33 | −0.36 | 0.4 | |
| MOL006627 | Lehmanine | 246.39 | 1.11 | 62.23 | 1.18 | 1.25 | 0.25 | |
| MOL006628 | (+)-Lupanine | 248.41 | 1.42 | 52.71 | 1.16 | 1.19 | 0.24 | |
| MOL006630 | Norartocarpetin | 286.25 | 2.07 | 54.93 | 0.14 | −0.74 | 0.24 | |
| MOL000456 | Phaseolin | 322.38 | 3.46 | 78.2 | 1.09 | 0.39 | 0.73 | |
| MOL006649 | Sophranol | 264.41 | 0.67 | 55.42 | 0.6 | 0.68 | 0.28 | |
| MOL006650 | (−)-Maackiain-3-O-glucosyl-6′-O-malonate | 532.49 | 0.7 | 48.69 | −1.45 | −2.14 | 0.52 | |
| MOL006652 | Trifolrhizin | 462.44 | 0.95 | 48.53 | −0.85 | −1.65 | 0.74 | |
| MOL000098 | Quercetin | 302.25 | 1.5 | 46.43 | 0.05 | −0.77 | 0.28 | |
|
| ||||||||
| Polygoni Cuspidati Rhizoma et Radix | MOL013288 | Picralinal | 366.45 | 1.8 | 58.01 | 0.23 | −0.21 | 0.75 |
| MOL002259 | Physcion diglucoside | 608.6 | −0.91 | 41.65 | −2.64 | −3.43 | 0.63 | |
| MOL002268 | Rhein | 284.23 | 1.88 | 47.07 | −0.2 | −0.99 | 0.28 | |
| MOL002280 | Torachrysone-8-O-beta-D-(6′-oxayl)-glucoside | 480.46 | 0.64 | 43.02 | −1.23 | −1.84 | 0.74 | |
| MOL000492 | (+)-Catechin | 290.29 | 1.92 | 54.83 | −0.03 | −0.73 | 0.24 | |
| MOL000098 | Quercetin | 302.25 | 1.5 | 46.43 | 0.05 | −0.77 | 0.28 | |
|
| ||||||||
| Angelicae Sinensis Radix | MOL000449 | Stigmasterol | 412.77 | 7.64 | 43.83 | 1.44 | 1 | 0.76 |
|
| ||||||||
| Galla Chinensis | MOL000569 | Digallate | 322.24 | 1.53 | 61.85 | −0.76 | −1.52 | 0.26 |
|
| ||||||||
| Taraxacum mongolicum | 1 | Calcium | ||||||
| 2 | Choline | |||||||
| 3 | Copper | |||||||
| 4 | Inulin | |||||||
| 5 | Iron | |||||||
| 6 | Manganese | |||||||
| 7 | Myristic acid | |||||||
| 8 | Palmitic acid | |||||||
| 9 | Potassium | |||||||
| 10 | Quercetin | |||||||
| 11 | Rutin | |||||||
| 12 | Stearic acid | |||||||
| 13 | Vitamin C | |||||||
| 14 | Zinc | |||||||
MW, molecular weight; A log P, water partition coefficient; OB, human oral bioavailability; Caco-2, Caco-2 permeability; BBB, blood-brain barrier; DL, drug-likeness.