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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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Term Annotations click to browse term
  CHEBI ontology 19811
    role 19818
      biological role 19785
        biochemical role 19496
          metabolite 19484
            calotropone 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19811
    subatomic particle 19809
      composite particle 19809
        hadron 19840
          baryon 19809
            nucleon 19809
              atomic nucleus 19809
                atom 19809
                  main group element atom 19759
                    p-block element atom 19759
                      carbon group element atom 19708
                        carbon atom 19734
                          organic molecular entity 19705
                            heteroorganic entity 19459
                              organochalcogen compound 19222
                                organooxygen compound 19137
                                  carbonyl compound 18858
                                    ketone 17163
                                      oxyketone 8906
                                        alpha-oxyketone 8900
                                          alpha-hydroxy ketone 8900
                                            tertiary alpha-hydroxy ketone 8607
                                              calotropone 0
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