Summary

IMPPAT Phytochemical identifier: IMPHY000995

Phytochemical name: 10-Methoxyibogamine

Synonymous chemical names:
ibogaine

External chemical identifiers:
CID:442108, ChEMBL:CHEMBL222287, SureChEMBL:SCHEMBL21333266

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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)cc(cc2)OC

InChI:
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1

InChIKey:
HSIBGVUMFOSJPD-NXWOVTFFSA-N

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

Functional groups:
CN(C)C, cOC, 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: 0.997

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Chemical structure download