Summary
IMPPAT Phytochemical identifier: IMPHY000198
Phytochemical name: Emetine
Synonymous chemical names:(-) emetine, emetin, emetine
External chemical identifiers:CID:10219, ChEMBL:CHEMBL50588, ChEBI:4781, ZINC:ZINC000003830747, FDASRS:X8D5EPO80M, SureChEMBL:SCHEMBL56277
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)OCInChI:
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/s1InChIKey:
AUVVAXYIELKVAI-CKBKHPSWSA-NDeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OCFunctional groups:
CN(C)C, CNC, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire 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
Chemical structure download
