Summary

IMPPAT Phytochemical identifier: IMPHY002536

Phytochemical name: Ovalichalcone

Synonymous chemical names:
ovalichalcone

External chemical identifiers:
CID:14033977, ChEMBL:CHEMBL4455563, SureChEMBL:SCHEMBL16166208

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Chemical structure information

SMILES:
COc1cc(OC)c(c(c1C(=O)/C=C/c1ccccc1)O)CC=C(C)C

InChI:
InChI=1S/C22H24O4/c1-15(2)10-12-17-19(25-3)14-20(26-4)21(22(17)24)18(23)13-11-16-8-6-5-7-9-16/h5-11,13-14,24H,12H2,1-4H3/b13-11+

InChIKey:
QDSRQILTOUZIGL-ACCUITESSA-N

DeepSMILES:
COcccOC))ccc6C=O)/C=C/cccccc6))))))))))O))CC=CC)C

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

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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: 1.349

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Chemical structure download