| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:28:28 UTC |
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| Update Date | 2016-11-09 01:15:51 UTC |
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| Accession Number | CHEM018716 |
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| Identification |
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| Common Name | Fluprednisolone |
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| Class | Small Molecule |
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| Description | A synthetic glucocorticoid with anti-inflammatory properties. |
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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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| 6alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione | Kegg | | Alphadrol | Kegg | | 6a-Fluoro-11b,17a,21-trihydroxypregna-1,4-diene-3,20-dione | Generator | | 6Α-fluoro-11β,17α,21-trihydroxypregna-1,4-diene-3,20-dione | Generator | | Fluprednisolone | KEGG |
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| Chemical Formula | C21H27FO5 |
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| Average Molecular Mass | 378.440 g/mol |
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| Monoisotopic Mass | 378.184 g/mol |
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| CAS Registry Number | 53-34-9 |
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| IUPAC Name | (1S,2R,8S,10S,11S,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one |
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| Traditional Name | fluprednisolone |
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| SMILES | [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C |
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| InChI Identifier | InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 |
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| InChI Key | MYYIMZRZXIQBGI-HVIRSNARSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. |
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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 | Hydroxysteroids |
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| Direct Parent | 21-hydroxysteroids |
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| Alternative Parents | |
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| Substituents | - 21-hydroxysteroid
- Progestogin-skeleton
- 20-oxosteroid
- Pregnane-skeleton
- Halo-steroid
- 3-oxo-delta-1,4-steroid
- 6-halo-steroid
- 3-oxosteroid
- Oxosteroid
- 11-beta-hydroxysteroid
- 11-hydroxysteroid
- 17-hydroxysteroid
- Delta-1,4-steroid
- Cyclic alcohol
- Tertiary alcohol
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Cyclic ketone
- Organic oxygen compound
- Organohalogen compound
- Organofluoride
- Organooxygen compound
- Primary alcohol
- Carbonyl group
- Hydrocarbon derivative
- Alkyl halide
- Alkyl fluoride
- Alcohol
- Organic oxide
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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 | splash10-03fr-0009000000-eea0d18cc1c807d83f2d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fu-0139000000-e709d22b0980b6544d11 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0m2a-2973000000-b0b815c9fc2b2faf806c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-fbeebde3a39639cdabbf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ar0-1009000000-7ab0535ddfd04524432a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9257000000-cf12956648435625ab9f | 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 | DB09378 |
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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 | Fluprednisolone |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5876 |
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| Kegg Compound ID | C14618 |
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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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