Summary
IMPPAT Phytochemical identifier: IMPHY004469
Phytochemical name: Ayanin
Synonymous chemical names:ayanin
External chemical identifiers:CID:5280682, ChEMBL:CHEMBL74898, ChEBI:27825, ZINC:ZINC000006484603, SureChEMBL:SCHEMBL1252843, MolPort-039-141-802
Chemical structure information
SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OCInChI:
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3InChIKey:
KPCRYSMUMBNTCK-UHFFFAOYSA-NDeepSMILES:
COcccO)ccc6)occc6=O))OC)))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: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
NP-Likeness score: 1.195
Chemical structure download
