Summary
IMPPAT Phytochemical identifier: IMPHY011513
Phytochemical name: Isosinensetin
Synonymous chemical names:5,7,8,3',4'-pentamethoxyflavone, flavone,3',4',5,7,8-pentamethoxy, isosinensetin
External chemical identifiers:CID:632135, ChEMBL:CHEMBL451707, ChEBI:175779, ZINC:ZINC000014645298, FDASRS:63Z99S38LE, SureChEMBL:SCHEMBL987761, MolPort-027-637-295
Chemical structure information
SMILES:
COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(cc2OC)OCInChI:
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3InChIKey:
UYCWETIUOAGWIL-UHFFFAOYSA-NDeepSMILES:
COcccccc6OC)))))ccc=O)cco6)cOC))ccc6OC))))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: 0.781
Chemical structure download
