acompound

Showing entry for Epicatechin 3-(3-methylgallate)

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0009210
Compound Name	Epicatechin 3-(3-methylgallate)
Structure
Formula	C23H20O10
InchiKey	XGTBMCGGGJLOPS-IFMALSPDSA-N
SMILES	COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O
Inchi	InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1
IUPAC	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate
Molecular Weight	456.4
Pubchem Id	467296
Chembl Id	CHEMBL158521

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	BXGT010788	Matrix metalloproteinase-14	reviewed	Enzyme	MMP14	-	15600	-	-
reviewed	BXGT006874	Matrilysin	reviewed	Enzyme	MMP7	-	>100000	-	-
reviewed	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	-	88000	-	-

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
P09237	BXGT006874	Matrilysin	reviewed	Enzyme	MMP7	IC50	'>'	100000	nM
P50281	BXGT010788	Matrix metalloproteinase-14	reviewed	Enzyme	MMP14	IC50	'='	15600	nM
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	IC50	'='	88000	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

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}