Summary
SMILES: OC(=O)CC[C@@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)CInChI: InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20+,24-/m0/s1InChIKey: CVWWNYPTZYQCSE-GANZUKCXSA-N
DeepSMILES: OC=O)CC[C@@H]C=CC)C))CC[C@@H][C@]6C)COcccccc6)oc=O)cc6))))))))))))C
Scaffold Graph/Node/Bond level: C=C1CCCC(COc2ccc3ccc(=O)oc3c2)C1
Scaffold Graph/Node level: CC1CCCC(COC2CCC3CCC(O)OC3C2)C1
Scaffold Graph level: CC1CCCC(CCC2CCC3CCC(C)CC3C2)C1
Functional groups: CC(=O)O; CC(C)=C(C)C; c=O; cOC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Simple coumarins
Synonymous chemical names:asacoumarin b, galbanic acid
External chemical identifiers:CID:3037129; ZINC:ZINC000005533363
Chemical structure download