Summary
SMILES: C[C@@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)CInChI: InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1InChIKey: BXENDTPSKAICGV-RXSFTSLZSA-N
DeepSMILES: C[C@@H]OccC=CCOc6ccc%10[C@H][C@H]%14C))O)))oc=O)cc6cccccc6))))))))))))))C)C
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C=CCO3
Scaffold Graph/Node level: OC1CC(C2CCCCC2)C2C3OCCCC3C3OCCCC3C2O1
Scaffold Graph level: CC1CC(C2CCCCC2)C2C3CCCCC3C3CCCCC3C2C1
Functional groups: CO; c=O; cC=CC; cOC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Neoflavonoids
ClassyFire Subclass: Prenylated neoflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Pyranocoumarins|Simple coumarins
Synonymous chemical names:soulattrolide
External chemical identifiers:CID:72978; ChEMBL:CHEMBL466773; ChEBI:66516; ZINC:ZINC000000834478
Chemical structure download