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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Definition:A 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group.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 0
    chemical entity 0
      molecular entity 0
        polyatomic entity 0
          heteroatomic molecular entity 0
            hydroxides 0
              organic hydroxy compound 0
                hydroxy steroid 0
                  20-hydroxy steroid 0
                    NCS172285 0
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    subatomic particle 0
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                atom 0
                  main group element atom 0
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                      carbon group element atom 0
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                          organic molecular entity 0
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                              organic cyclic compound 0
                                organic polycyclic compound 0
                                  steroid 0
                                    hydroxy steroid 0
                                      3-hydroxy steroid 0
                                        3beta-hydroxy steroid 0
                                          3beta-hydroxy-Delta(5)-steroid 0
                                            NCS172285 0
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