28E

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Created:	2013-09-09
Last modified:	2020-06-05

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4 entries where 28E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	2
Bond Count	37
Aromatic Bond Count	12

2D diagram of 28E

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Chemical Component Summary
Name	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synonyms	Epicatechin
Systematic Name (OpenEye OEToolkits)	(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Formula	C₁₅ H₁₄ O₆
Molecular Weight	290.268
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
SMILES	CACTVS	3.385	O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O
Canonical SMILES	CACTVS	3.385	O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
InChIKey	InChI	1.03	PFTAWBLQPZVEMU-UKRRQHHQSA-N

Drug Info: DrugBank

DrugBank ID	DB12039
Name	Epicatechin
Groups	investigational
Description	Epicatechin has been used in trials studying the treatment of Pre-diabetes.
Synonyms	Epicatechin
Categories	Benzopyrans Catechin Chromans Chromones Flavonoids Heterocyclic Compounds, Fused-Ring Pyrans
CAS number	490-46-0

Related Resource References

Resource Name	Reference
Pharos	CHEMBL583912
PubChem	72276
ChEMBL	CHEMBL583912
ChEBI	CHEBI:90
CCDC/CSD	COWHUR, COWHUR02, OZIDEH, OZIDOR, WUSFIA, FADFEZ, ICOVAB

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.