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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:calcipotriol
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Accession:CHEBI:50749 term browser browse the term
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.
Synonyms:exact_synonym: (1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol
 related_synonym: Calcipotriene;   Daivonex;   Dovonex;   Formula=C27H40O3;   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;   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
 alt_id: CHEBI:31335;   CHEBI:43947
 xref: CAS:112965-21-6;   DrugBank:DB02300;   Drug_Central:465;   HMDB:HMDB0015567;   KEGG:D01125;   LIPID_MAPS_instance:LMST03020106
 xref_mesh: MESH:C055085
 xref: PDBeChem:MC9;   PMID:23441902;   PMID:23621170;   PMID:24090798;   PMID:24286371;   PMID:24419155;   PMID:24533503;   PMID:24592364;   PMID:24593129;   PMID:24670691;   PMID:24788893;   PMID:24907534;   PMID:25027750;   PMID:25355140;   PMID:25484388;   PMID:25561873;   PMID:25574190;   PMID:25592908;   PMID:25904071;   PMID:26081515;   PMID:26224733;   PMID:7994616;   Patent:US4866048;   Patent:WO8700834;   Reaxys:5309193


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Path 1
Term Annotations click to browse term
  CHEBI ontology 5052
    role 5044
      application 863
        pharmaceutical 723
          drug 713
            drug allergen 30
              calcipotriol 0
                calcipotriol hydrate + 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 5052
    subatomic particle 5043
      composite particle 5043
        hadron 5071
          baryon 5043
            nucleon 5043
              atomic nucleus 5043
                atom 5043
                  main group element atom 5013
                    p-block element atom 5010
                      carbon group element atom 4927
                        carbon atom 4954
                          organic molecular entity 4926
                            organic molecule 4874
                              organic cyclic compound 4812
                                organic polycyclic compound 167
                                  steroid 107
                                    seco-steroid 1
                                      seco-cholestane 1
                                        calcipotriol 0
                                          calcipotriol hydrate + 0
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