acompound

Showing entry for Isosilybin B

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0047944
Compound Name	Isosilybin B
Structure
Formula	C25H22O10
InchiKey	FDQAOULAVFHKBX-WAABAYLZSA-N
SMILES	OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O
Inchi	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
IUPAC	(2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Molecular Weight	482.12
Pubchem Id	10885340
Chembl Id	CHEMBL3542340

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	Inhibition	-	-	-
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	'='	4	%
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	'='	45	%
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	-	-	-
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	'='	4	%
O94956	BXGT005343	Solute carrier organic anion transporter family member 2B1	reviewed	Transporter	SLCO2B1	Inhibition	-	-	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	-	-	-
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	-	-	-
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	Activity	-	-	-
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	'='	13	%
O42713	BXGT004563	Polyphenol oxidase 2	reviewed	-	PPO2	Inhibition	'='	30	%
P20815	BXGT008604	Cytochrome P450 3A5	reviewed	Enzyme	CYP3A5	Inhibition	-	-	-
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03247	Anastatica hierochuntica	Anastatica hierochuntica	Medicinal Plant
BXGF05504	Silybum marianum	Silybum marianum	Medicinal Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}