Summary

IMPPAT Phytochemical identifier: IMPHY000779

Phytochemical name: Epicatechin 3-O-(3-O-methylgallate)

Synonymous chemical names:
(-)-epicatechin-3-o(3-o-methyl)-gallate

External chemical identifiers:
CID:467296, ChEMBL:CHEMBL158521, ChEBI:136553, ZINC:ZINC000014642643, MolPort-039-338-958

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Chemical structure information

SMILES:
COc1cc(cc(c1O)O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O

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

InChIKey:
XGTBMCGGGJLOPS-IFMALSPDSA-N

DeepSMILES:
COcccccc6O))O)))C=O)O[C@@H]CccO)cccc6O[C@@H]%10cccccc6)O))O)))))))))O

Functional groups:
cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.859

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Chemical structure download