Summary
SMILES: C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/CInChI: InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+InChIKey: AOZTYYBGNNXAOI-NTEUORMPSA-N
DeepSMILES: C=CCC=CCOC))C=CC6=O)))OC)))/C=C/cccccc6)OCO5)))))))))/C
Scaffold Graph/Node/Bond level: O=C1C=CC(C=Cc2ccc3c(c2)OCO3)C=C1
Scaffold Graph/Node level: OC1CCC(CCC2CCC3OCOC3C2)CC1
Scaffold Graph level: CC1CCC(CCC2CCC3CCCC3C2)CC1
Functional groups: C=CC; COC; COC1=CC(=O)C(C)=CC1; c/C=C(/C)C; c1cOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Neolignans
Synonymous chemical names:futoquinol
External chemical identifiers:CID:5281817; ChEMBL:CHEMBL498296; ChEBI:5203; MolPort-039-141-994
Chemical structure download