Table 1 Pharmacokinetic property predictions for the 35 molecules and their network parameters

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