acompound

Showing entry for ent-Gallocatechin 3-gallate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0000019
Compound Name	ent-Gallocatechin 3-gallate
Structure
Formula	C22H18O11
InchiKey	WMBWREPUVVBILR-NQIIRXRSSA-N
SMILES	OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
Inchi	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
IUPAC	(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Molecular Weight	458.37
Pubchem Id	199472
Chembl Id	CHEMBL264938

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

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
reviewed	BXGT006753	Heat shock protein HSP 90-beta	reviewed	Chaperone	HSP90AB1	-	34000	-	-
reviewed	BXGT006794	Hepatocyte growth factor receptor	reviewed	Kinase	MET	-	10000	-	-
reviewed	BXGT010923	6-phosphogluconate dehydrogenase, decarboxylating	reviewed	Enzyme	PGD	-	1450	-	-
reviewed	BXGT007700	Glucose-6-phosphate 1-dehydrogenase	reviewed		ZWF1	-	230	-	-

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
P08581	BXGT006794	Hepatocyte growth factor receptor	reviewed	Kinase	MET	IC50	'='	10000	nM
P11412	BXGT007700	Glucose-6-phosphate 1-dehydrogenase	reviewed	-	ZWF1	IC50	'='	230	nM
Q965D5	BXGT019600	Enoyl-acyl-carrier protein reductase	unreviewed	-	fabI	IC50	'='	500	nM
P52209	BXGT010923	6-phosphogluconate dehydrogenase, decarboxylating	reviewed	Enzyme	PGD	IC50	'='	1450	nM
Q965D7	BXGT019602	Beta-hydroxyacyl-ACP dehydratase	unreviewed	-	fabZ	IC50	'='	600	nM
P08581	BXGT006794	Hepatocyte growth factor receptor	reviewed	Kinase	MET	Inhibition	-	-	-
Q965D6	BXGT019601	3-oxoacyl-acyl-carrier protein reductase	unreviewed	-	fabG	IC50	'='	1100	nM
P10415	BXGT007567	Apoptosis regulator Bcl-2	reviewed	Signaling	BCL2	Ki	'='	235	nM
P08238	BXGT006753	Heat shock protein HSP 90-beta	reviewed	Chaperone	HSP90AB1	IC50	'='	34000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00038	Tea	Camellia sinensis	Teas
BXGF03398	Solanum nigrum	Solanum nigrum	Medicinal Plant
BXGF04607	Morus alba	Morus alba	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}