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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:bruceanol D
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Accession:CHEBI:65526 term browser browse the term
Definition:A quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines.
Synonyms:exact_synonym: methyl (1beta,11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
 related_synonym: Formula=C28H36O11;   InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,14,16,18-23,31-33H,9-10H2,1-6H3/b12-8+/t14-,16+,18+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1;   InChIKey=BOUBPFYATGCWDW-UENHEUQBSA-N;   Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-,methyl ester, (1beta,11beta,12alpha,15beta(E))-;   SMILES=[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)\\C=C(/C)C(C)C)C(=O)O2)C(=O)OC
 xref: CAS:152645-84-6;   PMID:8133299

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  CHEBI ontology 228
    role 228
      biological role 228
        biochemical role 189
          metabolite 182
            bruceanol D 0
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  CHEBI ontology 228
    subatomic particle 228
      composite particle 228
        hadron 228
          baryon 228
            nucleon 228
              atomic nucleus 228
                atom 228
                  main group element atom 221
                    p-block element atom 221
                      carbon group element atom 209
                        carbon atom 208
                          organic molecular entity 208
                            organic group 155
                              organic divalent group 154
                                organodiyl group 154
                                  carbonyl group 154
                                    carbonyl compound 154
                                      ketone 48
                                        oxyketone 14
                                          alpha-oxyketone 14
                                            alpha-hydroxy ketone 14
                                              secondary alpha-hydroxy ketone 0
                                                bruceanol D 0
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