Table 1.

31 compounds of KXS.

MOL ID	Molecule name	OB (%)	BBB	DL
MOL003576	(1R,3aS,4R,6aS)-1,4-bis(3,4-Dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan	52.35	0.05	0.62
MOL003578	Cycloartenol	38.69	1.33	0.78
MOL000275	Trametenolic acid	38.71	−0.14	0.8
MOL000282	Ergosta-7,22E-dien-3beta-ol	43.51	0.91	0.72
MOL000283	Ergosterol peroxide	40.36	0.34	0.81
MOL000287	3Beta-Hydroxy-24-methylene-8-lanostene-21-oic acid	38.7	−0.04	0.81
MOL000296	Hederagenin	36.91	0.96	0.75
MOL000300	Dehydroeburicoic acid	44.17	−0.16	0.83
MOL002879	Diop	43.59	0.26	0.39
MOL000449	Stigmasterol	43.83	1	0.76
MOL000359	Beta-sitosterol	36.91	0.99	0.75
MOL003648	Inermin	65.83	0.36	0.54
MOL005308	Aposiopolamine	66.65	0.4	0.22
MOL005314	Celabenzine	101.88	0.05	0.49
MOL005317	Deoxyharringtonine	39.27	−0.25	0.81
MOL005320	Arachidonate	45.57	0.58	0.2
MOL005321	Frutinone A	65.9	0.46	0.34
MOL005348	Ginsenoside-Rh4_qt	31.11	−0.18	0.78
MOL005356	Girinimbin	61.22	1.22	0.31
MOL005357	Gomisin B	31.99	0.18	0.83
MOL005360	Malkangunin	57.71	−0.17	0.63
MOL005376	Panaxadiol	33.09	0.23	0.79
MOL005384	Suchilactone	57.52	0.28	0.56
MOL005399	Alexandrin_qt	36.91	0.88	0.75
MOL005401	Ginsenoside Rg5_qt	39.56	0.21	0.79
MOL000787	Fumarine	59.26	−0.13	0.83
MOL012254	Campesterol	37.58	0.98	0.71
MOL011093	Aposcopolamine	59.68	0.68	0.25
MOL008968	Gomisin A	30.69	−0.02	0.78
MOL002140	Perlolyrine	65.95	0.15	0.27
MOL003370	Onjixanthone I	79.16	0.04	0.3