Summary

IMPPAT Phytochemical identifier: IMPHY007196

Phytochemical name: Pinocembrin

Synonymous chemical names:
pinocembrin

External chemical identifiers:
CID:68071, ChEMBL:CHEMBL399910, ChEBI:28157, ZINC:ZINC000000073693, FDASRS:8T7C8CH791, SureChEMBL:SCHEMBL10026578, MolPort-002-509-256

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Chemical structure information

SMILES:
Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1

InChI:
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

InChIKey:
URFCJEUYXNAHFI-ZDUSSCGKSA-N

DeepSMILES:
OcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6

Functional groups:
cC(C)=O, cO, cOC

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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: 1.651

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Chemical structure download