Table 1.

Information for candidate active compounds from YC, ZZ, DH herbs

ID	Molecule name	OB (%)	HL	Herbs	CAS number
MOL000354	Isorhamnetin	49.6	0.31	YC	480-19-3
MOL000358	Beta-sitosterol	36.91	0.75	YC/ZZ/DH	83-46-5
MOL004609	Areapillin	48.96	0.41	YC	83162-82-7
MOL005573	Genkwanin	37.13	0.24	YC	437-64-9
MOL007274	Skrofulein	30.35	0.3	YC	6601-62-3
MOL008039	Isoarcapillin	57.4	0.41	YC	85819-50-7
MOL008040	Eupalitin	46.11	0.33	YC	29536-41-2
MOL008041	Eupatolitin	42.55	0.37	YC	29536-44-5
MOL008043	Capillarisin	57.56	0.31	YC	56365-38-9
MOL008045	4’-Methylcapillarisin	72.18	0.35	YC	520-12-7
MOL008046	Demethoxycapillarisin	52.33	0.25	YC	61854-36-2
MOL008047	Artepillin A	68.32	0.24	YC	N/A
MOL000098	Quercetin	46.43	0.28	YC/ZZ	73123-10-1
MOL001406	Crocetin	35.3	0.26	ZZ	27876-94-4
MOL001941	Ammidin	34.55	0.22	ZZ	482-44-0
MOL004561	Sudan III	84.07	0.59	ZZ	85-86-9
MOL000422	Kaempferol	41.88	0.24	ZZ	520-18-3
MOL000449	Stigmasterol	43.83	0.76	ZZ	83-48-7
MOL001494	Mandenol	42	0.19	ZZ	544-35-4
MOL001942	Isoimperatorin	45.46	0.23	ZZ	482-45-1
MOL002883	Ethyl oleate (NF)	32.4	0.19	ZZ	111-62-6
MOL003095	5-Hhydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromone	51.96	0.41	ZZ	18103-41-8
MOL007245	3-Methylkempferol	60.16	0.26	ZZ	1592-70-7
MOL002235	EUPATIN	50.8	0.41	DH	19587-65-6
MOL002259	Physciondiglucoside	41.65	0.63	DH	84268-38-2
MOL002268	Rhein	47.07	0.28	DH	478-43-3
MOL002280	Torachrysone-8-O-beta-D-(6’-oxayl)-glucoside	43.02	0.74	DH	N/A
MOL002281	Toralactone	46.46	0.24	DH	41743-74-2
MOL002288	Emodin-1-O-beta-D-glucopyranoside	44.81	0.8	DH	23313-21-5
MOL002297	Daucosterol_qt	35.89	0.7	DH	474-58-8
MOL000471	Aloe-emodin	83.38	0.24	DH	481-72-1
MOL000096	(−)-catechin	49.68	0.24	DH	154-23-4

YC Yinchenhao (Artemisiae Scopariae Herba), ZZ Zhizi (Gardeniae Fructus), DH Dahuang (Radix Rhei et Rhizoma)