epicatechin gallate   Click here for help

GtoPdb Ligand ID: 12462

Synonyms: (-)-Epicatechin gallate | (-)-Epicatechin-3-O-gallate | epicatechin monogallate | L-Epicatechin gallate
Compound class: Natural product
Comment: Epicatechin gallate 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 10
Hydrogen bond donors 7
Rotatable bonds 4
Topological polar surface area 177.14
Molecular weight 442.37
XLogP 2.37
No. Lipinski's rules broken 1
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Canonical SMILES C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)OC(=O)C4=CC(=C(C(=C4)O)O)O
Isomeric SMILES C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
Classification Click here for help
Compound class Natural product
Synonyms Click here for help
(-)-Epicatechin gallate | (-)-Epicatechin-3-O-gallate | epicatechin monogallate | L-Epicatechin gallate
Database Links Click here for help
Specialist databases
GPCRdb Ligand epicatechin gallate
Other databases
BindingDB Ligand 50153015
ChEMBL Ligand CHEMBL36327
GtoPdb PubChem SID 479821252
PubChem CID 107905
Search Google for chemical match using the InChIKey LSHVYAFMTMFKBA-TZIWHRDSSA-N
Search Google for chemicals with the same backbone LSHVYAFMTMFKBA
UniChem Compound Search for chemical match using the InChIKey LSHVYAFMTMFKBA-TZIWHRDSSA-N
UniChem Connectivity Search for chemical match using the InChIKey LSHVYAFMTMFKBA-TZIWHRDSSA-N