Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000288

Phytochemical name: (+)-Gallocatechin

Synonymous chemical names:
(+)-gallocatechol, Gallocatechin,d, (+)gallocatechol, Gallocatechol, Gallocatechol,(+)-, gallocatechin, (+), Gallocatechin, (+)-, allocatechin 5-o-gallate, Gallocatechin,(+)-, gallocatechin, (+) gallocatechin, gallo catechin, catechol,gallo, (+), (dl)-gallocatechin, Gallocatechin, gallocatechol, (+)-gallocatechin, +-gallocatechin

External chemical identifiers:
CID:CID_65084, ChEMBL:CHEMBL125743, ChEBI:CHEBI:31018, ZINC:ZINC000003870338, FDASRS:HEJ6575V1X, SureChEMBL:SCHEMBL3872234, MolPort-001-740-421

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Chemical structure information

SMILES:
Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)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+/m0/s1

InChIKey:
XMOCLSLCDHWDHP-SWLSCSKDSA-N

DeepSMILES:
OcccO[C@H]cccO)ccc6)O))O)))))[C@H]Cc6cc%10)O))))O

Functional groups:
cO, cOC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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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: 2.272

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Chemical structure download