Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004173

Phytochemical name: Flavanone

Synonymous chemical names:
a flavanone, flavanone

External chemical identifiers:
CID:CID_10251, ChEMBL:CHEMBL274318, ChEBI:CHEBI:5070, FDASRS:WX22P730FB, SureChEMBL:SCHEMBL19745, MolPort-000-696-915

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Chemical structure information

SMILES:
O=C1CC(Oc2c1cccc2)c1ccccc1

InChI:
InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2

InChIKey:
ZONYXWQDUYMKFB-UHFFFAOYSA-N

DeepSMILES:
O=CCCOcc6cccc6)))))))cccccc6

Functional groups:
cC(=O)C, cOC

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS039903, MSBNK-RIKEN_ReSpect-PS039904, MSBNK-RIKEN_ReSpect-PS039902, MSBNK-RIKEN_ReSpect-PS039901, MSBNK-RIKEN-PR040017, MSBNK-RIKEN-PR020003, MSBNK-Osaka_Univ-OUF00228, MSBNK-RIKEN-PR040018

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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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: Flavanones

NP-Likeness score: 0.752

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Chemical structure download