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CHEBI:63564 - tixocortol pivalate

ChEBI IDCHEBI:63564
ChEBI Nametixocortol pivalate
Stars
DefinitionThe pivalate thioester of tixocortol.
Last Modified12 March 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC26H38O5S
Net Charge0
Average Mass462.652
Monoisotopic Mass462.24400
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
InChIInChI=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
InChIKeyBISFDZNIUZIKJD-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.
Application:
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) 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
PivaloneChemIDplus
Tixocortol 21-pivalateChemIDplus
(11β)-11,17-dihydroxy-21-((2,2-dimethyl-1-oxopropyl)thio)pregn-4-ene-3,20-dioneChemIDplus
11β,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione 21-pivalateChemIDplus
Manual XrefsDatabases
DE2357778Patent
US4014909Patent
D06171KEGG DRUG
4064DrugCentral
Registry NumbersSources
Reaxys:6577822Reaxys
CAS:55560-96-8ChemIDplus
Citations