Summary
IMPPAT Phytochemical identifier: IMPHY004415
Phytochemical name: Ombuin
Synonymous chemical names:ombuin
External chemical identifiers:CID:5320287, ChEMBL:CHEMBL75589, ChEBI:67493, ZINC:ZINC000001645590, FDASRS:Z3K3F0YR3W, SureChEMBL:SCHEMBL1252211, MolPort-039-338-131
Chemical structure information
SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OCInChI:
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3InChIKey:
BWORNNDZQGOKBY-UHFFFAOYSA-NDeepSMILES:
COcccO)ccc6)occc6=O))O))cccccc6)O))OCFunctional groups:
c=O, cO, 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: Flavones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
NP-Likeness score: 1.284
Chemical structure download
