Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016215

Phytochemical name: Tabernamine

Synonymous chemical names:
tabernamine

External chemical identifiers:
CID:CID_11953930

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Chemical structure information

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(=C\C)/CN([C@@H](C2C(=O)OC)Cc2c1[nH]c1c2cccc1)C

InChI:
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/s1

InChIKey:
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=C\C))/CN[C@@H]C6C=O)OC))))Ccc%10[nH]cc5cccc6)))))))))))C

Functional groups:
COC(C)=O, CN(C)C, c[nH]c, C/C=C(/C)C

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Molecular scaffolds

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ibogan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Iboga type

NP-Likeness score: 1.425

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Chemical structure download