Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012086

Phytochemical name: Naringenin chalcone

Synonymous chemical names:
naringenin chalcone

External chemical identifiers:
CID:CID_5280960, ChEMBL:CHEMBL338066, ChEBI:CHEBI:15413, ZINC:ZINC000004097193, SureChEMBL:SCHEMBL132270, MolPort-001-742-510

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O

InChI:
InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+

InChIKey:
YQHMWTPYORBCMF-ZZXKWVIFSA-N

DeepSMILES:
Occcccc6))/C=C/C=O)ccO)cccc6O)))O

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

Link to spectral information:
MSBNK-IPB_Halle-PB002406, MSBNK-IPB_Halle-PB002408, MSBNK-IPB_Halle-PB002405, MSBNK-IPB_Halle-PB002407, MSBNK-IPB_Halle-PB000128, MSBNK-IPB_Halle-PB000127, MSBNK-IPB_Halle-PB000126, MSBNK-IPB_Halle-PB000129

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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: 0.889

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Chemical structure download