Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001668

Phytochemical name: Emetine

Synonymous chemical names:
emetine, Emetine, (-) emetine, emetin

External chemical identifiers:
CID:CID_10219, ChEMBL:CHEMBL50588, ChEBI:CHEBI:4781, ZINC:ZINC000003830747, FDASRS:X8D5EPO80M, SureChEMBL:SCHEMBL56277

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Chemical structure information

SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC

InChI:
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1

InChIKey:
AUVVAXYIELKVAI-CKBKHPSWSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC

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

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000114, MSBNK-RIKEN_NPDepo-NGA00835, MSBNK-RIKEN_NPDepo-NGA00834, MSBNK-RIKEN_NPDepo-NGA00833, MSBNK-RIKEN_NPDepo-NGA00836, MSBNK-MPI_for_Chemical_Ecology-CE000078, MSBNK-IPB_Halle-PB005910, MSBNK-MPI_for_Chemical_Ecology-CE000076, MSBNK-IPB_Halle-PB005912, MSBNK-IPB_Halle-PB005911, MSBNK-IPB_Halle-PB005909, MSBNK-MPI_for_Chemical_Ecology-CE000077

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Emetine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.957

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Chemical structure download