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CHEBI:63564 - tixocortol pivalate

Default Structure
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:
glucocorticoid receptor agonist  An agonist that selectively binds to and activates a glucocorticoid receptor.
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.
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
(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
PivaloneChemIDplus
Tixocortol 21-pivalateChemIDplus
Manual XrefsDatabases
4064DrugCentral
D06171KEGG DRUG
DE2357778Patent
US4014909Patent
Registry NumbersSources
Reaxys:6577822Reaxys
CAS:55560-96-8ChemIDplus
Citations