Table 1.

Eighteen active compounds in Sanqi and Huangjing and their corresponding predicted oral bioavailability and drug-likeness

Herb	MOL ID	Molecule name	OB (%)	DL
Sanqi	MOL001494	Mandenol	42.00	0.19
Sanqi/Huangjing	MOL001792	DFV	32.76	0.18
Sanqi	MOL002879	Diop	43.59	0.39
Sanqi/Huangjing	MOL000358	Beta-sitosterol	36.91	0.75
Sanqi	MOL000449	Stigmasterol	43.83	0.76
Sanqi	MOL005344	Ginsenoside rh2	36.32	0.56
Sanqi	MOL007475	Ginsenoside f2	36.43	0.25
Sanqi	MOL000098	Quercetin	46.43	0.28
Huangjing	MOL002714	Baicalein	33.52	0.21
Huangjing	MOL002959	3’-Methoxydaidzein	48.57	0.24
Huangjing	MOL000359	Sitosterol	36.91	0.75
Huangjing	MOL003889	Methylprotodioscin_qt	35.12	0.86
Huangjing	MOL004941	(2R)-7-hydroxy-2-(4-hydroxyphenyl) chroman-4-one	71.12	0.18
Huangjing	MOL000546	Diosgenin	80.88	0.81
Huangjing	MOL006331	4’,5-Dihydroxyflavone	48.55	0.19
Huangjing	MOL009760	Sibiricoside A_qt	35.26	0.86
Huangjing	MOL009763	(+)-Syringaresinol-O-beta-D-glucoside	43.35	0.77
Huangjing	MOL009766	Zhonghualiaoine 1	34.72	0.78

OB: Oral bioavailability; DL: Drug-likeness. Both OB ≥ 30% and DL ≥ 0.18 were obtained from TCMSP.