Summary
IMPPAT Phytochemical identifier: IMPHY002143
Phytochemical name: Combretol
Synonymous chemical names:combretol
External chemical identifiers:CID:12303802, ChEMBL:CHEMBL518300, ChEBI:70005, ZINC:ZINC000014436796, SureChEMBL:SCHEMBL20220721, MolPort-046-790-463
Chemical structure information
SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(c(c1)OC)OCInChI:
InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3InChIKey:
SUNUQCQIFHHEOW-UHFFFAOYSA-NDeepSMILES:
COcccO)ccc6)occc6=O))OC)))cccOC))ccc6)OC)))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: 1.033
Chemical structure download
