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

From: A novel systems pharmacology model for herbal medicine injection: a case using reduning injection

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