Summary
SMILES: C/C(=CCOc1c2ccoc2cc2c1ccc(=O)o2)/CCC1OC1(C)CInChI: InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+InChIKey: OOKSPQLCQUBEKU-MDWZMJQESA-N
DeepSMILES: C/C=CCOccccoc5ccc9ccc=O)o6))))))))))))))))/CCCOC3C)C
Scaffold Graph/Node/Bond level: O=c1ccc2c(OCC=CCCC3CO3)c3ccoc3cc2o1
Scaffold Graph/Node level: OC1CCC2C(CC3OCCC3C2OCCCCCC2CO2)O1
Scaffold Graph level: CC1CCC2C(C1)CC1CCCC1C2CCCCCCC1CC1
Functional groups: C/C=C(/C)C; 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|Simple coumarins
Synonymous chemical names:epoxybergamottin
External chemical identifiers:CID:9946625; ChEMBL:CHEMBL1957147; ChEBI:171796; MolPort-044-561-635
Chemical structure download