Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003937

Phytochemical name: Apigenin 7,4'-dimethyl ether

Synonymous chemical names:
apigenin dimethyl ether, apigenin-7,4'-dimethyl ether, Flavone, 5-Hydroxy-4',7-dimethoxy, 5-hydroxy-4',7-dimethoxyflavone, apigenin, 7,4'-dimethyl, 5-hydroxy-7,4'-dimethoxyflavone

External chemical identifiers:
CID:CID_5281601, ChEMBL:CHEMBL350958, ChEBI:CHEBI:2769, ZINC:ZINC000005733551, SureChEMBL:SCHEMBL1176691, MolPort-004-964-315

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC

InChI:
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3

InChIKey:
LZERJKGWTQYMBB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O)))OC

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

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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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 0.892

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Chemical structure download