Summary

IMPPAT Phytochemical identifier: IMPHY004776

Phytochemical name: Okanin

Synonymous chemical names:
okanin

External chemical identifiers:
CID:5281294, ChEMBL:CHEMBL222557, ChEBI:7734, ZINC:ZINC000004097756, FDASRS:8R55YLB39F, SureChEMBL:SCHEMBL34958, MolPort-020-172-685

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Chemical structure information

SMILES:
Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O)O

InChI:
InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+

InChIKey:
GSBNFGRTUCCBTK-DAFODLJHSA-N

DeepSMILES:
Occcccc6O)))/C=C/C=O)cccccc6O))O))O

Functional groups:
c/C=C/C(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.972

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Chemical structure download