Summary

IMPPAT Phytochemical identifier: IMPHY008783

Phytochemical name: 4',6-Dichloroflavan

Synonymous chemical names:
flavan,6,4'-dichloro

External chemical identifiers:
CID:126331, ChEMBL:CHEMBL29441, SureChEMBL:SCHEMBL4461737

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Chemical structure information

SMILES:
Clc1ccc(cc1)C1CCc2c(O1)ccc(c2)Cl

InChI:
InChI=1S/C15H12Cl2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14/h1-2,4-6,8-9,14H,3,7H2

InChIKey:
WDNAQQJUMPVRGM-UHFFFAOYSA-N

DeepSMILES:
Clcccccc6))CCCccO6)cccc6)Cl

Functional groups:
cCl, 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: Flavans

NP-Likeness score: 0.14

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Chemical structure download