Summary
SMILES: O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1InChI: InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3InChIKey: QTAGQHZOLRFCBU-UHFFFAOYSA-N
DeepSMILES: O=ccccco6)cccc6OCCOC3C)C)))))))cco5
Scaffold Graph/Node/Bond level: O=c1ccc2c(OCC3CO3)c3ccoc3cc2o1
Scaffold Graph/Node level: OC1CCC2C(CC3OCCC3C2OCC2CO2)O1
Scaffold Graph level: CC1CCC2C(C1)CC1CCCC1C2CCC1CC1
Functional groups: CC1OC1(C)C; c=O; cOC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Furanocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins
Synonymous chemical names:oxypeucedanin
External chemical identifiers:CID:160544; ChEMBL:CHEMBL1510267; ChEBI:174722; FDASRS:AL8MV76MSB; SureChEMBL:SCHEMBL21986501; MolPort-001-943-940
Chemical structure download