Summary
SMILES: COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)OInChI: InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3InChIKey: QWUHUBDKQQPMQG-UHFFFAOYSA-N
DeepSMILES: COcccoccc=O)c6cc%10O))O)))))cccccc6)O))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: Flavones
Synonymous chemical names:3',4',5,7,-tetrahydroxy-6-methoxy flavone=pedalitin, pedalitin, pedalitin(5,7,3,4-tetrahydroxy-6-methoxy flavone)
External chemical identifiers:CID:31161; ChEMBL:CHEMBL476314; ChEBI:7947; ZINC:ZINC000000898959; SureChEMBL:SCHEMBL6240689; MolPort-039-338-424
Chemical structure download