Summary
SMILES: O=c1ccc2c(o1)cc1c(c2)C[C@H](O1)C(O)(C)CInChI: InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1InChIKey: FWYSBEAFFPBAQU-LBPRGKRZSA-N
DeepSMILES: O=ccccco6)cccc6)C[C@H]O5)CO)C)C
Scaffold Graph/Node/Bond level: O=c1ccc2cc3c(cc2o1)OCC3
Scaffold Graph/Node level: OC1CCC2CC3CCOC3CC2O1
Scaffold Graph level: CC1CCC2CC3CCCC3CC2C1
Functional groups: CO; 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:(+)-marmesin, marmesin, marmesin, (+)-, marmesin,(+)-
External chemical identifiers:CID:334704; ChEMBL:CHEMBL442813; ChEBI:6695; ZINC:ZINC000000051924; FDASRS:H5D33D6K5D; SureChEMBL:SCHEMBL12062107; MolPort-002-321-244
Chemical structure download