| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:20:40 UTC |
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| Update Date | 2016-11-09 01:15:49 UTC |
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| Accession Number | CHEM018571 |
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| Identification |
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| Common Name | Terguride |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - 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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| Teluron | Kegg | | N-(D-6-Methyl-8-isoergolin-1-yl)-n',n'-diethylurea | MeSH | | VUFB 6638 | MeSH | | Dironyl | MeSH | | Dironyl maleate (1:1) | MeSH | | Transdihydrolisuride | MeSH | | N,N-Diethyl-n'-[(2R,4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]carbamimidate | Generator |
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| Chemical Formula | C20H28N4O |
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| Average Molecular Mass | 340.471 g/mol |
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| Monoisotopic Mass | 340.226 g/mol |
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| CAS Registry Number | 37686-84-3 |
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| IUPAC Name | N,N-diethyl-N'-[(2R,4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]carbamimidic acid |
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| Traditional Name | (+)-terguride |
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| SMILES | [H][C@]1(CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)N=C(O)N(CC)CC |
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| InChI Identifier | InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 |
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| InChI Key | JOAHPSVPXZTVEP-YXJHDRRASA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Indoloquinolines |
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| Direct Parent | Indoloquinolines |
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| Alternative Parents | |
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| Substituents | - Ergoline skeleton
- Indoloquinoline
- Benzoquinoline
- Pyrroloquinoline
- 3-alkylindole
- Indole
- Indole or derivatives
- Isoindole or derivatives
- Alkaloid or derivatives
- Aralkylamine
- Benzenoid
- Piperidine
- Heteroaromatic compound
- Pyrrole
- Urea
- Tertiary aliphatic amine
- Tertiary amine
- Carbonic acid derivative
- Azacycle
- Hydrocarbon derivative
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Amine
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-014i-3950000000-ad3481622e42adada941 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2149000000-9213a5b3e22a4da88d8f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fu-9362000000-ab647aa4005db91efee3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-007p-6910000000-9dbbd23cc91133fa1bdb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-3129000000-f10d39892ec9823ce6cd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00du-9186000000-d743d1bc829c68caedbd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9030000000-eb5a11ab5e89b676f9f5 | 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 | DB13399 |
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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 | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Terguride |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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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 | Not Available |
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