Table 1.

Pharmacokinetic property predictions for the 35 molecules and their network parameters

ID	Compound	logS	logP	2C9	2D6	3A4	PPB	P-gp	Y(t1/2)	TS	Betweenness	Degree	Structure
M1	L-phenylalaninosecologanin B	+	+	+	U.C.	+	+	+	-	0.34	1.60E-02	7
M2	L-phenylalaninosecologanin C	+	+	+	U.C.	+	+	-	-	0.84	9.46E-03	5
M3	secoxyloganin	+	+	+	U.C.	+	+	-	-	0.39	1.32E-02	6
M4	geniposide	+	+	+	U.C.	+	+	-	-	0.44	7.08E-02	11
M8	5H,8H-pyrano[4,3-d]thiazolo[3,2-a]pyridine-3-carboxylic acid	+	+	+	U.C.	+	+	-	-	0.79	0	0
M9	vogeloside	+	+	+	U.C.	+	+	-	-	0.46	1.00E-05	2
M10	7-epi-vogeloside	+	+	+	U.C.	+	+	-	-	0.46	1.00E + 00	2
M13	7,8,11-trihydroxy-1-hydroperoxy-4-guaien-3-one	+	+	U.C.	U.C.	+	+	+	-	0.18	2.74E-02	4
M17	3, 3′, 5-trimethoxy-4′, 7-epoxy-8, 5′-neolignan-4, 9, 9′-triol	+	+	+	U.C.	+	-	-	+	0.47	0	0
M19	5-benzofurancarboxylic acid, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy	+	+	+	U.C.	+	-	+	-	0.36	6.70E-02	26
M20	5-benzofurancarboxylic acid	+	+	+	U.C.	+	-	+	+	0.44	6.93E-02	27
M21	threo-1-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1, 3-propanediol	+	+	+	U.C.	+	+	-	-	0.35	8.84E-02	23
M30	Quercetin	+	+	+	-	-	-	+	-	0.28	1.75E-01	39
M31	Rutin	+	+	+	U.C.	+	+	-	+	0.68	6.51E-02	20
M33	luteolin 7-O-β-D-glucoside	+	+	+	+	+	-	-	+	0.78	2.65E-02	13
M34	Luteolin	+	+	+	-	-	-	+	+	0.25	1.20E-01	35
M38	3,5-di-O-caffeoylquinic acid	+	+	+	+	+	-	-	-	0.68	1.58E-02	8
M39	3,5-di-O-caffeoylquinic methyl ester	+	+	+	+	+	-	-	-	0.68	1.45E-02	7
M41	4,5-di-O-caffeoylquinic methyl ester	+	+	+	U.C.	+	-	-	-	0.69	1.01E-02	10
M54	(2E,6S)-8-[α-L-arabinopyranosyl-(1″-6′)-β-D-glucopyranosyloxy]-2,6-dimethylct-2-eno-1,2″-lactone	+	+	+	U.C.	+	+	-	-	0.78	1.10E-04	2
M55	5-O-caffeoylquinic methyl ester	+	+	+	+	+	+	+	-	0.36	2.25E-02	16
M56	5-O-caffeoylquinic acid	+	+	+	+	+	-	+	-	0.33	4.55E-03	7
M57	4-O-caffeoylquinic acid	+	+	+	U.C.	+	-	+	-	0.33	1.74E-02	11
M58	4-O-caffeoylquinic methyl ester	+	+	+	U.C.	+	-	+	-	0.36	1.96E-02	12
M61	geniposidic acid	+	+	+	U.C.	+	+	-	-	0.41	1.28E-02	5
M62	genipin-1-β-D-gentiobioside	+	+	+	U.C.	+	+	-	-	0.83	2.73E-02	4
M63	6′′-O-trans-p-coumaroylgenipin gentiobioside	+	+	+	U.C.	+	+	-	-	0.45	0	0
M64	6′′-O-trans-p-feruloylgenipin gentiobioside	+	+	+	U.C.	+	+	-	-	0.39	0	0
M65	6′′-O-trans-sinapoylgenipin gentiobioside	+	+	+	U.C.	+	+	-	-	0.34	0	0
M66	Jasmigeniposide A	+	+	U.C.	U.C.	+	+	-	+	0.40	1.00E-05	2
M69	2′-O-trans-caffeoylgardoside	+	+	+	U.C.	+	+	-	-	0.79	0	0
M1_sg	L-phenylalaninosecologanin B_qt	+	+	+	U.C.	+	+	+	-	0.34	2.36E-01	42
M2_sg	L-phenylalaninosecologanin C_qt	+	+	+	U.C.	+	+	-	-	0.37	2.63E-01	45
M8_sg	5H,8H-pyrano[4,3-d]thiazolo[3,2-a]pyridine-3-carboxylic acid_qt	+	+	U.C.	U.C.	+	+	+	-	0.23	1.37E-02	2
M66_sg	Jasmigeniposide A_qt	+	+	U.C.	U.C.	+	+	-	+	0.74	3.60E-04	2

U.C.: uncertain; +: the compound can overcome the barriers; −: the compound cannot overcome the barriers.