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CHEBI:31184 - alclometasone dipropionate

ChEBI IDCHEBI:31184
ChEBI Namealclometasone dipropionate
Stars
DefinitionA prednisolone compound having an α-chloro substituent at the 7-position, an α-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions.
Last Modified22 February 2017
DownloadsMolfile
FormulaC28H37ClO7
Net Charge0
Average Mass521.050
Monoisotopic Mass520.22278
SMILES[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
InChIKeyDJHCCTTVDRAMEH-DUUJBDRPSA-N
Roles Classification
Biological Role:
hormone  Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
Application:
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
ChEBI Ontology
Outgoing Relation(s)
alclometasone dipropionate (CHEBI:31184) has functional parent prednisolone (CHEBI:8378)
alclometasone dipropionate (CHEBI:31184) has role anti-inflammatory drug (CHEBI:35472)
alclometasone dipropionate (CHEBI:31184) is a 11β-hydroxy steroid (CHEBI:35346)
alclometasone dipropionate (CHEBI:31184) is a 20-oxo steroid (CHEBI:36885)
alclometasone dipropionate (CHEBI:31184) is a 3-oxo-Δ1,Δ4-steroid (CHEBI:77166)
alclometasone dipropionate (CHEBI:31184) is a chlorinated steroid (CHEBI:77175)
alclometasone dipropionate (CHEBI:31184) is a glucocorticoid (CHEBI:24261)
alclometasone dipropionate (CHEBI:31184) is a propanoate ester (CHEBI:36243)
alclometasone dipropionate (CHEBI:31184) is a steroid ester (CHEBI:47880)
IUPAC Name 
(7α,11β,16α)-7-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate
Synonym  Source
Alclometasone dipropionateKEGG DRUG
Manual XrefsDatabases
D01820KEGG DRUG
DB00240DrugBank
4493DrugCentral
Registry NumbersSources
Beilstein:6493669Beilstein
CAS:66734-13-2KEGG DRUG
CAS:66734-13-2DrugBank
CAS:66734-13-2ChemIDplus