Summary

IMPPAT Phytochemical identifier: IMPHY011864

Phytochemical name: (-)-Catechin gallate

Synonymous chemical names:
catechin gallate

External chemical identifiers:
CID:6419835, ChEMBL:CHEMBL129451, ChEBI:76131, ZINC:ZINC000008681494, FDASRS:0KT1FO6VO6, SureChEMBL:SCHEMBL4639342, MolPort-003-940-604

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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)c1ccc(c(c1)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

InChIKey:
LSHVYAFMTMFKBA-CTNGQTDRSA-N

DeepSMILES:
OcccO)ccc6)O[C@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)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: 1.842

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Chemical structure download