epigallocatechin   Click here for help

GtoPdb Ligand ID: 12461

Synonyms: (-)-EGC | (-)-Epigallocatechin
PDB Ligand
Compound class: Natural product
Comment: Epigallocatechin is a naturally occurring plant-derived compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 6
Rotatable bonds 1
Topological polar surface area 130.61
Molecular weight 306.27
XLogP 0.93
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1=C(C(=C(C=C1[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O)O)O)O
Isomeric SMILES C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
InChI Key XMOCLSLCDHWDHP-IUODEOHRSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synonyms Click here for help
(-)-EGC | (-)-Epigallocatechin
Database Links Click here for help
Specialist databases
GPCRdb Ligand epigallocatechin
Other databases
BindingDB Ligand 50187665
ChEBI CHEBI:42255
ChEMBL Ligand CHEMBL47386
DrugBank Ligand DB03823
GtoPdb PubChem SID 479821251
LIPID MAPS LMPK12020004
PubChem CID 72277
RCSB PDB Ligand EGT
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UniChem Compound Search for chemical match using the InChIKey XMOCLSLCDHWDHP-IUODEOHRSA-N
UniChem Connectivity Search for chemical match using the InChIKey XMOCLSLCDHWDHP-IUODEOHRSA-N