Table 1.

26 compounds from XF, along with their predicted OB, DL, and substitute number.

Mol ID	Molecule name	OB (%)	DL	Substitute number
MOL011676	Carboxyatractyloside	39.9686979	0.47025	1
MOL011678	(3S,8S,9S,10 R,13R,14S,17R)-17-[(1S,4 R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol	36.91390583	0.75147	2
MOL000131	EIC	41.90443602	0.14347	3
MOL002573	β-Patchoulene	50.68856541	0.10733	4
MOL000357	Sitogluside	20.63193686	0.6241	5
MOL003574	α-Gurjunene	52.57024488	0.10394	6
MOL000359	Sitosterol	36.91390583	0.7512	7
MOL000471	Aloe emodin	83.37963699	0.2409	8
MOL000472	Emodin	24.39832432	0.23916	9
MOL000675	Oleic acid	33.12836481	0.14243	10
MOL007326	Cynarin(e)	31.75850133	0.67849	11
MOL000011	(2R,3 R)-3-(4-Hydroxy-3-methoxy-phenyl)-5-methoxy-2-methylol-2,3-dihydropyrano[5,6-h] [1, 4]benzodioxin-9-one	68.82559903	0.66236	12
MOL000208	()-Aromadendrene	55.7416731	0.10418	13
MOL000266	Beta-cubebene	32.81330687	0.10858	14
MOL000358	Beta-sitosterol	36.91390583	0.75123	15
MOL000432	Linolenic acid	45.00906591	0.14709	16
MOL000449	Stigmasterol	43.82985158	0.75665	17
MOL000474	(-)-Epoxy caryophyllene	35.93684943	0.12925	18
MOL000749	Linoleic	41.90443602	0.14468	19
MOL001442	Phytol	33.82439209	0.13342	20
MOL001755	24-Ethylcholest-4-en-3-one	36.08361164	0.75703	21
MOL002683	Ligla	45.00906591	0.14562	22
MOL005961	10,13-Octadecadienoic acid, methyl ester	41.93435814	0.16825	23
MOL007777	Stigmasta-5,22-dien-3-O-beta-D-glucopyranoside	21.31817387	0.62593	24
MOL008647	Moupinamide	86.71215907	0.26454	25
MOL011169	Peroxyergosterol	44.39151838	0.82	26