Summary
IMPPAT Phytochemical identifier: IMPHY006618
Phytochemical name: Nobiletin
Synonymous chemical names:5,6,7,8,3',4'-hexamethoxyflavone(nobiletin), nobiletin
External chemical identifiers:CID:72344, ChEMBL:CHEMBL76447, ChEBI:7602, ZINC:ZINC000001531669, FDASRS:D65ILJ7WLY, SureChEMBL:SCHEMBL244029, MolPort-001-741-083
Chemical structure information
SMILES:
COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OCInChI:
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3InChIKey:
MRIAQLRQZPPODS-UHFFFAOYSA-NDeepSMILES:
COcccccc6OC)))))ccc=O)cco6)cOC))ccc6OC)))OC)))OCFunctional groups:
c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire 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: 0.837
Chemical structure download
