Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:63564 - tixocortol pivalate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
tixocortol pivalate
ChEBI ID
CHEBI:63564
Definition
The pivalate thioester of tixocortol.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C26H38O5S
Net Charge
0
Average Mass
462.64200
Monoisotopic Mass
462.24400
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
SMILES
[H]
[C@@]
12CCC3=CC(=O)
CC[C@]
3(C)
[C@@]
1([H]
)
[C@@H]
(O)
C[C@@]
1(C)
[C@@]
2([H]
)
CC[C@]
1(O)
C(=O)
CSC(=O)
C(C)
(C)
C
Roles Classification
Biological Role
(s):
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
(s):
anti-allergic agent
A drug used to treat allergic reactions.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
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
Sources
(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
Pivalone
ChemIDplus
Tixocortol 21-pivalate
ChemIDplus
Manual Xrefs
Databases
4064
DrugCentral
D06171
KEGG DRUG
DE2357778
Patent
US4014909
Patent
View more database links
Registry Numbers
Types
Sources
55560-96-8
CAS Registry Number
ChemIDplus
6577822
Reaxys Registry Number
Reaxys
Citations
Types
Sources
154555
PubMed citation
Europe PMC
21317857
PubMed citation
Europe PMC
21616561
PubMed citation
Europe PMC
2893715
PubMed citation
Europe PMC
6261773
PubMed citation
Europe PMC
6784734
PubMed citation
Europe PMC
6784735
PubMed citation
Europe PMC
6784736
PubMed citation
Europe PMC
8977714
PubMed citation
Europe PMC
Last Modified
12 March 2019