Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001043

Phytochemical name: Chalcone

Synonymous chemical names:
chalcone

External chemical identifiers:
CID:CID_637760, ChEMBL:CHEMBL7976, ChEBI:CHEBI:48965, ZINC:ZINC000038139289, FDASRS:5S5A2Q39HX, SureChEMBL:SCHEMBL27580, MolPort-000-513-959

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Chemical structure information

SMILES:
O=C(c1ccccc1)/C=C/c1ccccc1

InChI:
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

InChIKey:
DQFBYFPFKXHELB-VAWYXSNFSA-N

DeepSMILES:
O=Ccccccc6))))))/C=C/cccccc6

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS007204, MSBNK-RIKEN_ReSpect-PS007206, MSBNK-RIKEN_ReSpect-PS007205, MSBNK-RIKEN_ReSpect-PS007203, MSBNK-RIKEN-PR100042, MSBNK-RIKEN_ReSpect-PS007201, MSBNK-RIKEN-PR010105, MSBNK-RIKEN_ReSpect-PS007202, MSBNK-RIKEN-PR010106

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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: -0.038

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Chemical structure download