| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 01:37:50 UTC |
|---|
| Update Date | 2016-11-09 01:09:18 UTC |
|---|
| Accession Number | CHEM004218 |
|---|
| Identification |
|---|
| Common Name | Emetine, dihydrochloride |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - Clean Air Act Chemicals
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Emetine HCL | ChEMBL | | Dihydrochloride, emetine | MeSH | | Emetine hydrochloride | MeSH | | Emetine | MeSH | | Methylcephaeline | MeSH | | Emetine dihydrochloride | MeSH | | Hydrochloride, emetine | MeSH | | Ipecine | MeSH |
|
|---|
| Chemical Formula | C29H42Cl2N2O4 |
|---|
| Average Molecular Mass | 553.570 g/mol |
|---|
| Monoisotopic Mass | 552.252 g/mol |
|---|
| CAS Registry Number | 316-42-7 |
|---|
| IUPAC Name | (1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline dihydrochloride |
|---|
| Traditional Name | emetine dihydrochloride |
|---|
| SMILES | Cl.Cl.[H][C@]1(C[C@@]2([H])C[C@]3([H])N(CCC4=CC(OC)=C(OC)C=C34)C[C@]2([H])CC)NCCC2=CC(OC)=C(OC)C=C12 |
|---|
| InChI Identifier | InChI=1S/C29H40N2O4.2ClH/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;2*1H/t18-,21-,24+,25-;;/m0../s1 |
|---|
| InChI Key | JROGBPMEKVAPEH-GXGBFOEMSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as emetine alkaloids. These are alkaloids with a structure characterized by the presence of both an isoquinoline and a benzoquinolizidine nuclei. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Emetine alkaloids |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Emetine alkaloids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Emetine alkaloid
- Quinolizidine
- Tetrahydroisoquinoline
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Piperidine
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Secondary aliphatic amine
- Ether
- Azacycle
- Secondary amine
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Hydrochloride
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000090000-7695862559d3989ae84e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0000090000-7695862559d3989ae84e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0000090000-7695862559d3989ae84e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000090000-43bbd5a95ed95a07632c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000090000-43bbd5a95ed95a07632c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0000090000-43bbd5a95ed95a07632c | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 3068143 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
