Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013812

Phytochemical name: 3-Hydroxy-4'-methoxyflavone

Synonymous chemical names:
3-hydroxy-4'-methoxyflavone

External chemical identifiers:
CID:CID_97141, ChEMBL:CHEMBL406834, ZINC:ZINC000000057683, SureChEMBL:SCHEMBL4649637, MolPort-000-695-719

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2ccccc2c(=O)c1O

InChI:
InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3

InChIKey:
IIBBFGMVMNZMGA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccccc6c=O)c%10O

Functional groups:
cOC, cO, coc, c=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML80427, MSBNK-Washington_State_Univ-BML00819, MSBNK-Washington_State_Univ-BML80425

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 0.542

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Chemical structure download