Summary
SMILES: COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)OInChI: InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
DeepSMILES: COccoccc6=O))cO)ccc6)O)))))))cccccc6))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCCC12
Functional groups: c=O; cO; cOC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire 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: Flavonols
Synonymous chemical names:3-o-methylkaempferol, isokaempferide, kaempferol-3-o-methylether
External chemical identifiers:CID:5280862; ChEMBL:CHEMBL165064; ChEBI:1579; ZINC:ZINC000005732268; SureChEMBL:SCHEMBL1628023; MolPort-001-740-349
Chemical structure download