Summary
SMILES: O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1C[C@H](CC2)OC(=O)c1ccc[nH]1InChI: InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14-,15-,17+,18-/m0/s1InChIKey: YFRYJFMFQOBOSY-YDRHNJASSA-N
DeepSMILES: O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@H]6C[C@H]CC6))OC=O)cccc[nH]5
Scaffold Graph/Node/Bond level: O=C(OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1)c1ccc[nH]1
Scaffold Graph/Node level: OC(OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1)C1CCCN1
Scaffold Graph level: CC(CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1)C1CCCC1
Functional groups: CC(=O)N(C)C; CN(C)C; cC(=O)OC; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Lupin alkaloids
ClassyFire Subclass: Sparteine, lupanine, and related alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP Classifier Class: Quinolizidine alkaloids
Synonymous chemical names:calpurnine, oroboidine
External chemical identifiers:CID:165547; ZINC:ZINC000006091647
Chemical structure download