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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:fingolimod
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Accession:CHEBI:63115 term browser browse the term
Definition:An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate.
Synonyms:exact_synonym: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
 related_synonym: FTY-720;   FTY720;   Formula=C19H33NO2;   InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3;   InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N;   SMILES=CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1;   fingolimodum
 xref: CAS:162359-55-9;   DrugBank:DB08868;   Drug_Central:4167;   KEGG:D10001
 xref_mesh: MESH:C098720
 xref: PMID:11888913;   PMID:16571654;   PMID:17203219;   PMID:19940275;   PMID:21045200;   PMID:21045201;   PMID:21280229;   PMID:21394595;   PMID:21425262;   PMID:21456524;   PMID:21459808;   PMID:21652609;   PMID:21669553;   PMID:21789537;   PMID:21790210;   PMID:21838759;   PMID:21845450;   PMID:21906625;   PMID:21955849;   PMID:23073075;   PMID:23167788;   PMID:23183172;   PMID:23211038;   PMID:23223539;   PMID:23261767;   PMID:23471662;   PMID:23508350;   PMID:23518370;   PMID:23531349;   PMID:23541049;   Reaxys:7811195;   Wikipedia:Fingolimod
 cyclic_relationship: is_conjugate_base_of CHEBI:63113



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Path 1
Term Annotations click to browse term
  CHEBI ontology 19860
    role 19832
      biological role 19830
        immunomodulator 15071
          immunosuppressive agent 13938
            fingolimod 0
              2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol + 0
              fingolimod phosphate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19860
    subatomic particle 19858
      composite particle 19858
        hadron 19858
          baryon 19858
            nucleon 19858
              atomic nucleus 19858
                atom 19858
                  main group element atom 19804
                    main group molecular entity 19804
                      s-block molecular entity 19637
                        hydrogen molecular entity 19618
                          hydrides 19124
                            inorganic hydride 18133
                              pnictogen hydride 18122
                                nitrogen hydride 18030
                                  azane 17837
                                    ammonia 17836
                                      organic amino compound 17836
                                        amino alcohol 1074
                                          aminodiol 190
                                            fingolimod 0
                                              2-amino-2-(methoxymethyl)-4-(4-octylphenyl)butan-1-ol + 0
                                              fingolimod phosphate 0
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