Summary

IMPPAT Phytochemical identifier: IMPHY011671

Phytochemical name: (-)-Gallocatechin gallate

Synonymous chemical names:
gallocatechin gallate, gallocatechin gallate,(-)-

External chemical identifiers:
CID:199472, ChEMBL:CHEMBL264938, ChEBI:156271, ZINC:ZINC000003870413, FDASRS:IRW3C4Y31Q, SureChEMBL:SCHEMBL49461, MolPort-003-941-527

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O

InChI:
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:
WMBWREPUVVBILR-NQIIRXRSSA-N

DeepSMILES:
OcccO)ccc6)O[C@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)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: 1.65

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Chemical structure download