Summary

IMPPAT Phytochemical identifier: IMPHY003224

Phytochemical name: 7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Synonymous chemical names:
alpinetin

External chemical identifiers:
CID:4053302, ChEMBL:CHEMBL427218, SureChEMBL:SCHEMBL1460823, MolPort-001-740-709

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Chemical structure information

SMILES:
COc1cc(O)cc2c1C(=O)CC(O2)c1ccccc1

InChI:
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3

InChIKey:
QQQCWVDPMPFUGF-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)CCO6)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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.595

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Chemical structure download