KDH

(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

Created:	2009-01-13
Last modified:	2020-05-27

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9 entries where KDH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	54
Aromatic Bond Count	18

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Chemical Component Summary
Name	(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Synonyms	(-)-Epigallocatechin-3-gallate; EGCG
Systematic Name (OpenEye OEToolkits)	[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
Formula	C₂₂ H₁₈ O₁₁
Molecular Weight	458.372
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
SMILES	CACTVS	3.341	Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4
SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
Canonical SMILES	CACTVS	3.341	Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	WMBWREPUVVBILR-WIYYLYMNSA-N

Drug Info: DrugBank

DrugBank ID	DB12116
Name	Epigallocatechin gallate
Groups	investigational
Description	Epigallocatechin gallate has been investigated for the treatment of Hypertension and Diabetic Nephropathy.
Synonyms	EGCG Epigallocatechin-3-gallate Epigallocatechin gallate
Brand Names	Antiscar
Categories	Anticarcinogenic Agents Antimutagenic Agents Antineoplastic Agents Antioxidants Benzopyrans Biological Factors Central Nervous System Agents Chromans Chromones Compounds used in a research, industrial, or household setting Flavonoids Heterocyclic Compounds, Fused-Ring Neuroprotective Agents Protective Agents Pyrans Urokinase-Type Plasminogen Activator, antagonists & inhibitors
CAS number	989-51-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aryl hydrocarbon receptor	MNSSSANITYASRKRRKPVQKTVKPIPAEGIKSNPSKRHRDRLNTELDRL...	unknown
DNA (cytosine-5)-methyltransferase 1	MPARTAPARVPTLAVPAISLPDDVRRRLKDLERDSLTEKECVKEKLNLLH...	unknown	inhibitor
Dihydrofolate reductase, mitochondrial	MFLLLNCIVAVSQNMGIGKNGDLPRPPLRNEFRYFQRMTTTSSVEGKQNL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682