Summary
IMPPAT Phytochemical identifier: IMPHY004925
Phytochemical name: Centaureidin
Synonymous chemical names:centaureidin
External chemical identifiers:CID:5315773, ChEMBL:CHEMBL77552, ChEBI:69356, ZINC:ZINC000003871987, FDASRS:548R7290J9, SureChEMBL:SCHEMBL9953, MolPort-023-274-268
Chemical structure information
SMILES:
COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OCInChI:
InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3InChIKey:
BZXULYMZYPRZOG-UHFFFAOYSA-NDeepSMILES:
COcccccc6O)))cocccO)ccc6c=O)c%10OC)))))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: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
NP-Likeness score: 1.424
Chemical structure download
