Summary

IMPPAT Phytochemical identifier: IMPHY006492

Phytochemical name: 5,6,7,8,3',4',5'-Heptamethoxyflavone

Synonymous chemical names:
5,6,7,8,3',4',5'-heptamethoxyflavone, 5,6,7,8,3',4',5'-heptamethoxyflavone(5'-methoxynobiletin), 5,6,7,8,3'4'5'-heptamethoxy flavone, flavanone_ 5,6,7,8,3',4',5'-heptamethoxyflavone (5'-methoxynobiletin)

External chemical identifiers:
CID:72815, ChEMBL:CHEMBL310982, ChEBI:79477, ZINC:ZINC000001694496, FDASRS:FE42EJY6FF, SureChEMBL:SCHEMBL6839166

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Chemical structure information

SMILES:
COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC

InChI:
InChI=1S/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3

InChIKey:
UAELIRBOLQZEAT-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC

Functional groups:
c=O, cOC, coc

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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: 0.884

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Chemical structure download