Summary
SMILES: O[C@@H]1OCC=C2[C@H]3[C@@H]1[C@@H]1N(C(=O)C)c4c(C51[C@H](C3)N(C2)CC5)cccc4InChI: InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14-,17-,18+,19-,20+,21?/m0/s1InChIKey: QSDMAJZSSDNJPO-BEADDXDSSA-N
DeepSMILES: O[C@@H]OCC=C[C@H][C@@H]7[C@@H]NC=O)C))ccC5[C@H]C9)NC%11)CC5)))))cccc6
Scaffold Graph/Node/Bond level: C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35
Scaffold Graph/Node level: C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43
Scaffold Graph level: C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1
Functional groups: CC=C(C)C; CN(C)C; CO[C@H](C)O; cN(C)C(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Strychnos alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type|Strychnos type
Synonymous chemical names:diaboline
External chemical identifiers:CID:101667973
Chemical structure download