Table 3.
Chemical information of candidate compounds from Cimicifuga foetida L., Ganoderma lucidum Karst, and Glycyrrhiza uralensis Fisch.
| Herbs | ID | Name | MW* | AlogP | H-d | H-a | RB | NR | DL | CYP2D6 Pre | HPT Pre | PPB Pre | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cimicifuga foetida L. | PD-1 | methylcimicifugoside_qt | 556.81 | 3.21 | 1 | 7 | 6 | 4 | 0.24 | −0.579352 | false | 0.729381 | true | 2.26562 | true | |
| PD-2 | cimiside e | 602.89 | 3.32 | 4 | 8 | 5 | 4 | 0.16 | −3.41278 | false | −4.76741 | false | −13.1301 | false | ||
| PD-3 | cimigenol | 488.78 | 3.53 | 3 | 5 | 5 | 4 | 0.40 | −2.4378 | false | −2.71708 | true | −4.66017 | false | ||
| PD-4 | cimicifoetiside a_qt | 532.79 | 4.30 | 3 | 7 | 6 | 4 | 0.33 | −5.61872 | false | −3.45153 | true | −2.03733 | true | ||
| PD-5 | 7,8-didehydrocimigenol | 618.89 | 2.05 | 5 | 9 | 6 | 4 | 0.15 | −3.64524 | false | −3.68623 | true | 1.14555 | true | ||
| Ganoderma lucidum Karst | PD-6 | ganodermic acid O | 528.70 | 1.17 | 2 | 8 | 6 | 4 | 0.79 | −2.62642 | false | −3.11195 | true | 0.987057 | true | |
| PD-7 | ganoderic acid J | 514.72 | 2.29 | 2 | 7 | 6 | 4 | 0.81 | −4.73633 | false | −6.3584 | false | −0.353049 | true | ||
| PD-8 | ganoderic acid E | 512.70 | 2.25 | 1 | 7 | 6 | 4 | 0.81 | −4.23523 | false | −4.08921 | true | −0.00661775 | true | ||
| PD-9 | ganoderic acid C2 | 518.76 | 2.37 | 4 | 7 | 5 | 4 | 0.81 | −3.1875 | false | −9.81044 | false | 1.39596 | true | ||
| PD-10 | (2S,6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid | 514.72 | 2.29 | 2 | 7 | 3 | 8 | 0.81 | −9.70253 | false | −12.8998 | false | −4.17637 | false | ||
| PD-11 | methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate | 470.66 | 2.69 | 0 | 6 | 3 | 8 | 0.81 | −9.06642 | false | −9.62875 | false | −2.87221 | false | ||
| Glycyrrhiza uralensis Fisch | PD-12 | 6″-O-acetylliquiritin | 444.47 | 2.33 | 3 | 9 | 1 | 7 | 0.82 | −6.31325 | false | −6.56771 | false | −1.12272 | true | |
| PD-13 | glyasperin E | 444.51 | 6.41 | 2 | 6 | 3 | 7 | 0.75 | −7.23522 | false | −7.38604 | false | −1.11392 | true | ||
| PD-14 | 2′,7-Dihydroxy-4′-methoxyisoflavan-7-O-β-d-glucopyranoside. | 434.48 | 0.59 | 5 | 9 | 3 | 8 | 0.73 | −9.10824 | false | −8.00786 | false | −3.38568 | false | ||
MW, molecular weight; AlogP, log of the octanol-water partition coefficient according to Ghose and Crippen's method; H-d, H-donors; H-a, H-acceptors; RB, number of rotatable bonds, defined as single bonds between heavy atoms that are both not in a ring and not terminal, i.e., connected to a heavy atom that is attached to only hydrogens. As a special case, amide C-N bonds are not rotatable; NR, base rings, defined as the number of rings in the smallest set of smallest rings (SSSR); DL, drug-likeness index; CYP2D6P, cytochrome P450 2D6 prediction; HPT Pre, hepatotoxic prediction; PPB Pre, plasma protein binding capability prediction.