Summary
IMPPAT Phytochemical identifier: IMPHY004501
Phytochemical name: Retusin
Synonymous chemical names:retusin, retusine
External chemical identifiers:CID:5352005, ChEMBL:CHEMBL77966, ChEBI:144861, ZINC:ZINC000005733766, FDASRS:M8591903SD, SureChEMBL:SCHEMBL1421755, MolPort-005-945-338
Chemical structure information
SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OCInChI:
InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3InChIKey:
HHGPYJLEJGNWJA-UHFFFAOYSA-NDeepSMILES:
COcccO)ccc6)occc6=O))OC)))cccccc6)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: 0.989
Chemical structure download
