Summary
SMILES: CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)ccc(c2)[C@H]1C[C@H]2/C(=CC)/CN([C@@H](C2C(=O)OC)Cc2c1[nH]c1c2cccc1)CInChI: InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29-,30+,32-,35+,36?,39-/m0/s1InChIKey: MTARGWPMLJBYNG-SESIEVFNSA-N
DeepSMILES: CC[C@H]C[C@@H]CN[C@@H]6[C@@H]C6)c[nH]ccc5CC%10)))cccc6)[C@H]C[C@H]/C=CC))/CN[C@@H]C6C=O)OC))))Ccc%10[nH]cc5cccc6)))))))))))C
Scaffold Graph/Node/Bond level: C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4c5c([nH]c4c3)C3CC4CCC3N(CC5)C4)CC1C2
Scaffold Graph/Node level: CC1CNC2CC1CC(C1CCC3C(C1)NC1C3CCN3CC4CCC3C1C4)C1NC3CCCCC3C1C2
Scaffold Graph level: CC1CCC2CC1CC(C1CCC3C(C1)CC1C3CCC3CC4CCC3C1C4)C1CC3CCCCC3C1C2
Functional groups: C/C=C(/C)C; CN(C)C; COC(C)=O; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Ibogan-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Iboga type
Synonymous chemical names:tabernamine
External chemical identifiers:CID:11953930
Chemical structure download