Summary

IMPPAT Phytochemical identifier: IMPHY012224

Phytochemical name: (-)-Catechin

Synonymous chemical names:
(-)-catechin

External chemical identifiers:
CID:73160, ChEMBL:CHEMBL200715, ChEBI:33992, ZINC:ZINC000000119985, FDASRS:FHB0GX3D44, SureChEMBL:SCHEMBL166733, MolPort-003-935-517

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Chemical structure information

SMILES:
Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O

InChI:
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1

InChIKey:
PFTAWBLQPZVEMU-HIFRSBDPSA-N

DeepSMILES:
OcccO[C@@H]cccccc6)O))O)))))[C@@H]Cc6cc%10)O))))O

Functional groups:
CO, cO, cOC

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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: 2.304

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Chemical structure download