Summary

SMILES: CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@H](C1)C(=C)[C@H]2O)O
InChI: InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1
InChIKey: CBOSLVQFGANWTL-DVPYZRQCSA-N
DeepSMILES: CCNC[C@]C)CC[C@@H][C@][C@H]8[C@H]C[C@H]95))[C@][C@H]5CC=O)[C@H]C6)C=C)[C@H]7O)))))))))))O
Scaffold Graph/Node/Bond level: C=C1CC23CC1C(=O)CC2C12CCCC4CNC1C3CC42
Scaffold Graph/Node level: CC1CC23CC1C(O)CC2C12CCCC4CNC1C3CC42
Scaffold Graph level: CC1CC2C3(CC(C)C1C3)C1CC3C4CCCC32C1CC4
Functional groups: C=C(C)C; CC(C)=O; CN(C)C; CO

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Kaurane and Phyllocladane diterpenoids

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Synonymous chemical names:
bullatine, songorine

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External chemical identifiers:
CID:71456946; ChEMBL:CHEMBL2165580; ZINC:ZINC000028538801; FDASRS:64E5D8C741; MolPort-046-684-154

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Chemical structure download