Summary

IMPPAT Phytochemical identifier: IMPHY000996

Phytochemical name: Ibogamine

Synonymous chemical names:
ibogamine

External chemical identifiers:
CID:442109, ChEMBL:CHEMBL467828, ZINC:ZINC000100393168

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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)cccc2

InChI:
InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19-/m0/s1

InChIKey:
LRLCVRYKAFDXKU-DYIBVVGTSA-N

DeepSMILES:
CC[C@H]C[C@@H]CN[C@@H]6[C@@H]C6)c[nH]ccc5CC%10)))cccc6

Functional groups:
CN(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3

Scaffold Graph level:
C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3

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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: 1.134

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Chemical structure download