| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:40:24 UTC |
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| Update Date | 2016-11-09 01:15:27 UTC |
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| Accession Number | CHEM016683 |
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| Identification |
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| Common Name | Emetine |
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| Class | Small Molecule |
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| Description | A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. |
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| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Cephaeline methyl ether | ChEBI | | Emetan | ChEBI | | Emetin | ChEBI | | Methyl cephaeline | ChEBI | | Dihydrochloride, emetine | MeSH | | Emetine dihydrochloride | MeSH | | Hydrochloride, emetine | MeSH | | Ipecine | MeSH | | Methylcephaeline | MeSH | | Emetine hydrochloride | MeSH |
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| Chemical Formula | C29H40N2O4 |
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| Average Molecular Mass | 480.649 g/mol |
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| Monoisotopic Mass | 480.299 g/mol |
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| CAS Registry Number | 483-18-1 |
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| 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 |
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| Traditional Name | emetine |
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| SMILES | [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 |
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| InChI Identifier | 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 |
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| InChI Key | AUVVAXYIELKVAI-CKBKHPSWSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Emetine alkaloids |
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| Sub Class | Not Available |
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| Direct Parent | Emetine alkaloids |
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| Alternative Parents | |
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| 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
- Organonitrogen compound
- Amine
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000900000-31bdc6247836af97f901 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gx3-1652900000-8ec3cb02e5dda571af02 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-106u-0493300000-7e0aeafa8c7d83c5b65a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-cfc300144ba0660a0dcc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0000900000-2046eee974ca339c9d0a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-0603900000-5768a7cf0f00eb438e57 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB13393 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00001849 |
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| BiGG ID | Not Available |
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| BioCyc ID | CPD-14817 |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Emetine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 4781 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C09421 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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