Summary

IMPPAT Phytochemical identifier: IMPHY010437

Phytochemical name: Voachalotin

Synonymous chemical names:
voachalotine

External chemical identifiers:
CID:12444908, ChEBI:141967, ZINC:ZINC000035459286

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Chemical structure information

SMILES:
C/C=C1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2Cc1c3n(C)c2c1cccc2)(CO)C(=O)OC

InChI:
InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18-,19-,22+/m0/s1

InChIKey:
IWEYXWIPVZEVPT-VQVRLUHXSA-N

DeepSMILES:
C/C=C/CN[C@H]C[C@@H]/6[C@@][C@@H]6Ccc8nC)cc5cccc6)))))))))))CO))C=O)OC

Functional groups:
C/C=C(/C)C, CN(C)C, CO, COC(C)=O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3

Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3

Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.069

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Chemical structure download