Summary

IMPPAT Phytochemical identifier: IMPHY011408

Phytochemical name: Demethylnobiletin

Synonymous chemical names:
5-demethyl-nobiletin, 5-demethylnobiletin, 5-hydroxy-6,7,8,3',4'-pentamethoxyflavone, 5-o-demethyl-nobiletin, 5-o-desmethylnobiletin, 5-o-dimethylnobiletin, demethylnobiletin

External chemical identifiers:
CID:358832, ChEMBL:CHEMBL75978, ChEBI:175933, ZINC:ZINC000001614079, FDASRS:OGE0V42MOT, SureChEMBL:SCHEMBL1764120, MolPort-003-665-803

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC

InChI:
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3

InChIKey:
DOFJNFPSMUCECH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccc=O)cco6)cOC))ccc6O))OC)))OC

Functional groups:
c=O, cO, 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: 1.083

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Chemical structure download