Discovery and Validation of Traditional Chinese and Western Medicine Combination Antirheumatoid Arthritis Drugs Based on Machine Learning (Random Forest Model)

Table 3

Small molecules of 41 anti-RA TCM ingredients collected from TCMSP database.

TCMSP ID	Name	Molecular formula	PubChem CID	CAS
MOL006505	(-)-Epicatechin	C15H14O6	72276	490-46-0
MOL006821	(-)-Epigallocatechin gallate	C22H18O11	65064	989-51-5
MOL008680	Acetaldehyde	C2H4O	177	75-07-0
MOL000475	Anethole	C10H12O	637563	104-46-1
MOL000008	Apigenin	C15H10O5	5280443	520-36-5
MOL002773	Beta-carotene	C40H56	5280489	7235-40-7
MOL000358	Beta-Sitosterol	C29H50O	222284	83-46-5
MOL003973	Caffeine	C8H10N4O2	2519	58-08-2
MOL008842	Chenodeoxycholic acid	C24H40O4	10133	474-25-9
MOL000390	Daidzein	C15H10O4	5281708	486-66-8
MOL000254	Eugenol	C10H12O2	3314	97-53-0
MOL013179	Fisetin	C15H10O6	5281614	528-48-3
MOL000392	Formononetin	C16H12O4	5280378	485-72-3
MOL000481	Genistein	C15H10O5	5280961	446-72-0
MOL002467	Gingerol	C17H26O4	442793	23513-14-6
MOL000666	Hexanal	C6H12O	6184	66-25-1
MOL005916	Irisolidone	C17H14O6	5281781	2345-17-7
MOL000422	Kaempferol	C15H10O6	5280863	520-18-3
MOL000305	Lauric acid	C12H24O2	3893	143-07-7
MOL000006	Luteolin	C15H10O6	5280445	491-70-3
MOL007990	Militarin	C34H46O17	171638	58139-23-4
MOL002008	Myricetin	C15H10O8	5281672	529-44-2
MOL003493	Naphthalene	C10H8	931	91-20-3
MOL003403	Nicotine	C10H14N2	89594	54-11-5
MOL005828	Nobiletin	C21H22O8	72344	478-01-3
MOL006214	Progesterone	C21H30O2	5994	57-83-0
MOL012297	Puerarin	C21H20O9	5281807	3681-99-0
MOL000098	Quercetin	C15H10O7	5280343	117-39-5
MOL012744	Resveratrol	C14H12O3	445154	501-36-0
MOL002268	Rhein	C15H8O6	10168	478-43-3
MOL011865	Rosmarinic acid	C18H16O8	5281792	20283-92-5
MOL006356	Sorbitol	C6H14O6	5780	50-70-4
MOL007154	Tanshinone IIA	C19H18O3	164676	568-72-9
MOL003186	Tripterine	C29H38O4	122724	34157-83-0
MOL003187	Triptolide	C20H24O6	107985	38748-32-2
MOL004932	Uralsaponin A	C42H62O16	128229	103000-77-7
MOL000511	Ursolic acid	C30H48O3	64945	77-52-1
MOL000635	Vanillin	C8H8O3	1183	121-33-5
MOL000173	Wogonin	C16H12O5	5281703	632-85-9
MOL009357	Yakuchinone A	C20H24O3	133145	78954-23-1
MOL009358	Yakuchinone B	C20H22O3	6440365	81840-57-5