loading...| Preferred Name |
calcipotriene |
|
| Synonyms |
CALCIPOTRIOL Calcipotriol (1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol calcipotriol Calcipotriene Daivonex Dovonex |
|
| 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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_50749 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:25484388 PMID:24592364 PMID:23621170 PDBeChem:MC9 PMID:24907534 PMID:25027750 PMID:25561873 PMID:23441902 HMDB:HMDB0015567 PMID:7994616 PMID:25574190 Patent:US4866048 PMID:25904071 PMID:24533503 Drug_Central:465 PMID:24788893 DrugBank:DB02300 PMID:24090798 Patent:WO8700834 PMID:26224733 PMID:24286371 PMID:25592908 KEGG:D01125 PMID:24593129 PMID:25355140 PMID:24670691 PMID:24419155 Reaxys:5309193 LIPID_MAPS_instance:LMST03020106 PMID:26081515 CAS:112965-21-6 |
|
| 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. |
|
| formula |
C27H40O3 |
|
| has role | ||
| has_alternative_id |
CHEBI:43947 CHEBI:31335 |
|
| has_exact_synonym |
CALCIPOTRIOL Calcipotriol (1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
calcipotriol Calcipotriene Daivonex Dovonex |
|
| has_RxCUI |
29365 |
|
| id |
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 |
|
| inchikey |
LWQQLNNNIPYSNX-UROSTWAQSA-N |
|
| label |
calcipotriene calcipotriol |
|
| mass |
412.606 |
|
| monoisotopicmass |
412.29775 |
|
| notation |
CHEBI:50749 |
|
| prefLabel |
calcipotriene |
|
| 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 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_51454 http://purl.obolibrary.org/obo/CHEBI_35681 http://purl.obolibrary.org/obo/CHEBI_36818 |