| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:22:05 UTC |
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| Update Date | 2016-11-09 01:16:15 UTC |
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| Accession Number | CHEM020725 |
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| Identification |
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| Common Name | Promestriene |
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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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| Colpotrofin | MeSH | | Reig jofre brand OF promestriene | MeSH | | Grunenthal brand OF promestriene | MeSH | | 3-Propoxy-17 beta-methoxy-1,3,5(10)-estratriene | MeSH | | Colpotrophine | MeSH | | Delipoderm | MeSH | | Promestriene | MeSH |
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| Chemical Formula | C22H32O2 |
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| Average Molecular Mass | 328.496 g/mol |
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| Monoisotopic Mass | 328.240 g/mol |
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| CAS Registry Number | 39219-28-8 |
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| IUPAC Name | (1S,10R,11S,15S)-14-methoxy-15-methyl-5-propoxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene |
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| Traditional Name | promestriene |
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| SMILES | [H]C1(CC[C@@]2([H])[C@]3([H])CCC4=CC(OCCC)=CC=C4[C@@]3([H])CC[C@]12C)OC |
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| InChI Identifier | InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21?,22+/m1/s1 |
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| InChI Key | IUWKNLFTJBHTSD-QIKJAYGVSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Estrane steroids |
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| Direct Parent | Estrane steroids |
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| Alternative Parents | |
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| Substituents | - Estrane-skeleton
- Phenanthrene
- Tetralin
- Alkyl aryl ether
- Benzenoid
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-2249000000-e809f77e77bc47817927 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-7963000000-714caf712a5fac179307 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9120000000-46c6370f6c8dce743be7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0059000000-1a3054fb8c67433f2925 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002r-0093000000-dbd2fa870dc3c26f8c05 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1090000000-8dd23c36d2c37a39140c | 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 | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 71717 |
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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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