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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:NCS172285
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Accession:CHEBI:90931 term browser browse the term
Definition:A 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group. NCS172285 (also known as acts as NSC12) has been used as an extracellular fibroblast growth factor (FGF) trap with implications in cancer therapy. The stereochemistry shown is that of the most active stereoisomer, as determined by Mattia Anselmi (PhD thesis, University of Parma, 2015).
Synonyms:related_synonym: (1S)-4,4,4-trifluoro-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(trifluoromethyl)butane-1,3-diol;   (20S)-21-[hydroxy(bistrifluoromethyl)methyl]pregnane-3beta,20-diol;   17beta-[(1S)-1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl] androst-5-en-3beta-ol;   17beta-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl] androst-5-en-3beta-ol;   Formula=C24H34F6O3;   InChI=1S/C24H34F6O3/c1-20-9-7-14(31)11-13(20)3-4-15-16-5-6-18(21(16,2)10-8-17(15)20)19(32)12-22(33,23(25,26)27)24(28,29)30/h3,14-19,31-33H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1;   InChIKey=OHKBOEWLASAFLW-FJWDNACWSA-N;   NSC12;   SMILES=[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)(O)[C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H];   UPR1358
 xref: PMID:26267536


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  CHEBI ontology 5076
    chemical entity 5076
      molecular entity 5075
        polyatomic entity 5055
          heteroatomic molecular entity 5024
            hydroxides 4859
              organic hydroxy compound 4793
                hydroxy steroid 75
                  20-hydroxy steroid 1
                    NCS172285 0
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  CHEBI ontology 5076
    subatomic particle 5067
      composite particle 5067
        hadron 5067
          baryon 5067
            nucleon 5067
              atomic nucleus 5067
                atom 5067
                  main group element atom 5037
                    p-block element atom 5034
                      carbon group element atom 4951
                        carbon atom 4950
                          organic molecular entity 4950
                            organic molecule 4898
                              organic cyclic compound 4837
                                organic polycyclic compound 190
                                  steroid 107
                                    hydroxy steroid 75
                                      3-hydroxy steroid 41
                                        3beta-hydroxy steroid 11
                                          3beta-hydroxy-Delta(5)-steroid 7
                                            NCS172285 0
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