CHEBI:90861 - calcipotriol hydrate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name calcipotriol hydrate
ChEBI ID CHEBI:90861
Definition A hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formulae C27H40O3.H2O
C27H42O4
Net Charge 0
Average Mass 430.621
Monoisotopic Mass 430.30831
InChI InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1
InChIKey XBKHACNRWFKJNC-MANNPBRJSA-N
SMILES [C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O.O
Roles Classification
Application(s): antipsoriatic
A drug used to treat psoriasis.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing calcipotriol hydrate (CHEBI:90861) has part calcipotriol (CHEBI:50749)
calcipotriol hydrate (CHEBI:90861) has role antipsoriatic (CHEBI:50748)
calcipotriol hydrate (CHEBI:90861) is a hydrate (CHEBI:35505)
Incoming Enstilar (CHEBI:90855) has part calcipotriol hydrate (CHEBI:90861)
IUPAC Name
(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol hydrate
Synonyms Sources
calcipotriene hydrate ChEBI
calcipotriene monohydrate ChEBI
Calcipotriol monohydrate KEGG DRUG
Manual Xrefs Databases
D10198 KEGG DRUG
DB02300 DrugBank
EP0679154 Patent
ES2272198 Patent
US2008167505 Patent
US5763426 Patent
US7507865 Patent
WO9415912 Patent
View more database links
Registry Numbers Types Sources
13602551 Reaxys Registry Number Reaxys
147657-22-5 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
24169587 PubMed citation Europe PMC
Last Modified
07 January 2016