Summary

IMPPAT Phytochemical identifier: IMPHY011989

Phytochemical name: (-)-Afzelechin

Synonymous chemical names:
(-)afzelechin

External chemical identifiers:
CID:44512487, ZINC:ZINC000000898356, SureChEMBL:SCHEMBL13002223, MolPort-044-725-783

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C[C@H]1O)O

InChI:
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m1/s1

InChIKey:
RSYUFYQTACJFML-HIFRSBDPSA-N

DeepSMILES:
Occcccc6))[C@@H]OcccO)ccc6C[C@H]%10O))))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: 2.158

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Chemical structure download