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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:calotropone
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Accession:CHEBI:65568 term browser browse the term
Definition:A 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyloxy group at position 12 and hydroxy groups at positions 3, 14 and 17 (the 3beta,12beta,14beta stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cell lines.
Synonyms:exact_synonym: 3beta,14beta,17-trihydroxy-20-oxo-17alpha-pregn-5-en-12beta-yl benzoate
 related_synonym: (3beta,12beta,14beta,17alpha)-3,14,17-trihydroxy-20-oxopregn-5-en-12-yl benzoate;   12beta-O-benzoyl-3beta,14beta,17beta-trihydroxypregnane-20-one;   12beta-benzoyloxy-3beta,14beta,17beta-trihydroxypregnane-20-one;   Formula=C28H36O6;   InChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1;   InChIKey=LFDIXHMYXFFMFD-QQYZDZQSSA-N;   SMILES=[H][C@]12C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@](O)(CC[C@]3(O)[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O
 xref: PMID:19052526;   Reaxys:18872733


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  CHEBI ontology 19880
    role 19850
      biological role 19848
        biochemical role 19556
          metabolite 19544
            calotropone 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19880
    subatomic particle 19878
      composite particle 19878
        hadron 19878
          baryon 19878
            nucleon 19878
              atomic nucleus 19878
                atom 19878
                  main group element atom 19817
                    p-block element atom 19817
                      carbon group element atom 19757
                        carbon atom 19754
                          organic molecular entity 19754
                            organic molecule 19706
                              organic cyclic compound 19495
                                organic polycyclic compound 17291
                                  steroid 14716
                                    hydroxy steroid 14466
                                      3-hydroxy steroid 12807
                                        3beta-hydroxy steroid 2540
                                          3beta-hydroxy-Delta(5)-steroid 2366
                                            calotropone 0
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