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CHEBI:63564 - tixocortol pivalate
| Formula | C26H38O5S |
| Net Charge | 0 |
| Average Mass | 462.652 |
| Monoisotopic Mass | 462.24400 |
| SMILES | [H][C@@]12CC[C@](O)(C(=O)CSC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C |
| InChI | InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1 |
| InChIKey | BISFDZNIUZIKJD-XDANTLIUSA-N |
| Roles Classification |
|---|
| Biological Roles: | allergen A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. glucocorticoid receptor agonist An agonist that selectively binds to and activates a glucocorticoid receptor. |
| Applications: | nasal decongestant A drug used to relieve nasal congestion in the upper respiratory tract. anti-allergic agent A drug used to treat allergic reactions. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| tixocortol pivalate (CHEBI:63564) has functional parent tixocortol (CHEBI:63560) |
| tixocortol pivalate (CHEBI:63564) has role allergen (CHEBI:50904) |
| tixocortol pivalate (CHEBI:63564) has role anti-allergic agent (CHEBI:50857) |
| tixocortol pivalate (CHEBI:63564) has role glucocorticoid receptor agonist (CHEBI:63562) |
| tixocortol pivalate (CHEBI:63564) has role nasal decongestant (CHEBI:77715) |
| tixocortol pivalate (CHEBI:63564) is a corticosteroid (CHEBI:50858) |
| tixocortol pivalate (CHEBI:63564) is a pivalate ester (CHEBI:50784) |
| tixocortol pivalate (CHEBI:63564) is a tertiary α-hydroxy ketone (CHEBI:139592) |
| tixocortol pivalate (CHEBI:63564) is a thioester (CHEBI:51277) |
| IUPAC Name |
|---|
| S-(11β,17-dihydroxy-3,20-dioxopregn-4-en-21-yl) 2,2-dimethylpropanethioate |
| Synonyms | Source |
|---|---|
| (11β)-11,17-dihydroxy-21-((2,2-dimethyl-1-oxopropyl)thio)pregn-4-ene-3,20-dione | ChemIDplus |
| 11β,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione 21-pivalate | ChemIDplus |
| Cortisol 21-thiol | ChEMBL |
| JO-1016 | ChEMBL |
| Pivalone | ChemIDplus |
| Tixocortol 21-pivalate | ChemIDplus |
| Registry Numbers | Sources |
|---|---|
| Reaxys:6577822 | Reaxys |
| CAS:55560-96-8 | ChemIDplus |
| Citations |
|---|