acompound

Showing entry for Gallocatechin 3-gallate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0012284
Compound Name	Gallocatechin 3-gallate
Structure
Formula	C22H18O11
InchiKey	WMBWREPUVVBILR-GHTZIAJQSA-N
SMILES	OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)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+/m0/s1
IUPAC	(2R,3S)-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	5276890
Chembl Id	CHEMBL126079

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
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	IC50	'='	1800	nM
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	Ki	'='	170	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
BXGF00044	Pecan nut	Carya illinoinensis	Nuts
BXGF00062	Common hazelnut	Corylus avellana	Nuts
BXGF00087	Sea-buckthornberry	Hippophae rhamnoides	Fruits
BXGF00107	German camomile	Matricaria recutita	Herbs and Spices
BXGF00140	Pistachio	Pistacia vera	Nuts
BXGF00148	Almond	Prunus dulcis	Nuts
BXGF00204	Common grape	Vitis vinifera	Fruits
BXGF01357	Ampelopsis japonica	Ampelopsis japonica	Medicinal Plant
BXGF01597	Senegalia catechu	Senegalia catechu	Medicinal Plant
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}