Summary
SMILES: O[C@H]1CC[C@H]2C3=C1C(=O)O[C@H]3C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)CInChI: InChI=1S/C19H20O6/c1-9-6-13-15-11(2-3-12(20)16(15)17(21)24-13)19(9)7-14(25-18(19)22)10-4-5-23-8-10/h4-5,8-9,11-14,20H,2-3,6-7H2,1H3/t9-,11+,12+,13+,14+,19-/m1/s1InChIKey: HUIHUOGNNSDDIV-NFNKRDQUSA-N
DeepSMILES: O[C@H]CC[C@H]C=C6C=O)O[C@H]5C[C@H][C@]9C[C@H]OC5=O)))ccocc5))))))))C
Scaffold Graph/Node/Bond level: O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23
Scaffold Graph/Node level: OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23
Scaffold Graph level: CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23
Functional groups: CC1=C(C)C(=O)OC1; CO; COC(C)=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Lactones
ClassyFire Subclass: Gamma butyrolactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Colensane and Clerodane diterpenoids
Synonymous chemical names:isoteuflidin
External chemical identifiers:CID:14163586; ChEMBL:CHEMBL2269673; ZINC:ZINC000031156792
Chemical structure download