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CHEBI:50749 - calcipotriol

ChEBI IDCHEBI:50749
ChEBI Namecalcipotriol
Stars
DefinitionA seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients.
Secondary ChEBI IDsCHEBI:31335, CHEBI:43947
Last Modified26 September 2024
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H40O3
Net Charge0
Average Mass412.614
Monoisotopic Mass412.29775
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](O)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C27H40O3/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/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
InChIKeyLWQQLNNNIPYSNX-UROSTWAQSA-N
Roles Classification
Biological Role:
drug allergen  Any drug which causes the onset of an allergic reaction.
Applications:
antipsoriatic  A drug used to treat psoriasis.
drug allergen  Any drug which causes the onset of an allergic reaction.
ChEBI Ontology
Outgoing Relation(s)
calcipotriol (CHEBI:50749) has role antipsoriatic (CHEBI:50748)
calcipotriol (CHEBI:50749) has role drug allergen (CHEBI:88188)
calcipotriol (CHEBI:50749) is a cyclopropanes (CHEBI:51454)
calcipotriol (CHEBI:50749) is a hydroxy seco-steroid (CHEBI:36853)
calcipotriol (CHEBI:50749) is a seco-cholestane (CHEBI:36818)
calcipotriol (CHEBI:50749) is a secondary alcohol (CHEBI:35681)
calcipotriol (CHEBI:50749) is a triol (CHEBI:27136)
Incoming Relation(s)
calcipotriol hydrate (CHEBI:90861) has part calcipotriol (CHEBI:50749)
IUPAC Name 
(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol
INN  Source
calcipotriolDrugBank
Synonyms  Source
CALCIPOTRIOLPDBeChem
CalcipotriolKEGG DRUG
CalcipotrieneKEGG DRUG
MC903ChEBI
MC 903ChEBI
MC-903ChEBI
Brand Names  Source
DaivonexChemIDplus
DovonexDrugBank
Manual XrefsDatabases
MC9PDBeChem
DB02300DrugBank
D01125KEGG DRUG
WO8700834Patent
US4866048Patent
LMST03020106LIPID MAPS
HMDB0015567HMDB
465DrugCentral
Registry NumbersSources
Reaxys:5309193Reaxys
CAS:112965-21-6KEGG DRUG
CAS:112965-21-6ChemIDplus
Citations