Chemical Entities of Biological Interest Ontology

Last uploaded: January 1, 2025
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Id http://purl.obolibrary.org/obo/CHEBI_50749
http://purl.obolibrary.org/obo/CHEBI_50749
Preferred Name

calcipotriol
Definitions
A 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.
Synonyms
calcipotriol
Dovonex
Calcipotriene
MC903
MC 903
MC-903
Daivonex
(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol
CALCIPOTRIOL
Calcipotriol
Type http://www.w3.org/2002/07/owl#Class

All Properties

definition

A 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.
label
calcipotriol
prefLabel
calcipotriol
database_cross_reference
PMID:24286371
PMID:24419155
PMID:25904071
HMDB:HMDB0015567
PMID:26081515
PMID:24090798
Patent:US4866048
PMID:24593129
Reaxys:5309193
PMID:25561873
PMID:24788893
PMID:25027750
PMID:24907534
CAS:112965-21-6
PMID:25574190
PMID:24670691
PMID:39214171
PMID:7994616
PMID:25484388
LIPID_MAPS_instance:LMST03020106
PMID:24592364
Patent:WO8700834
PDBeChem:MC9
PMID:25592908
DrugBank:DB02300
KEGG:D01125
Drug_Central:465
PMID:23441902
PMID:26224733
PMID:37731472
PMID:25355140
PMID:23621170
PMID:38854231
PMID:24533503
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notation
CHEBI:50749
in_subset
inchi
InChI=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
has_related_synonym
calcipotriol
Dovonex
Calcipotriene
MC903
MC 903
MC-903
Daivonex
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id
CHEBI:50749
charge
0
has_obo_namespace
chebi_ontology
formula
C27H40O3
subClassOf
inchikey
LWQQLNNNIPYSNX-UROSTWAQSA-N
mass
412.606
monoisotopicmass
412.29775
has_alternative_id
CHEBI:43947
CHEBI:31335
type
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
has role
has_exact_synonym
(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol
CALCIPOTRIOL
Calcipotriol
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