emetine   Click here for help

GtoPdb Ligand ID: 11087

Comment: Emetine is a plant metabolite from ipecac root.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 52.19
Molecular weight 480.3
XLogP 4.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
Isomeric 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
InChI Key AUVVAXYIELKVAI-CKBKHPSWSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
Database Links Click here for help
BindingDB Ligand 38871
ChEMBL Ligand CHEMBL50588
DrugBank Ligand DB13393
DrugCentral Ligand 1001
GtoPdb PubChem SID 434122148
PubChem CID 10219
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