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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 21552
    role 21530
      biological role 21528
        biochemical role 20696
          metabolite 20647
            bruceanol D 0
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  CHEBI ontology 21552
    subatomic particle 21537
      composite particle 21537
        hadron 21537
          baryon 21537
            nucleon 21537
              atomic nucleus 21537
                atom 21537
                  main group element atom 21442
                    p-block element atom 21442
                      carbon group element atom 21235
                        carbon atom 21133
                          organic molecular entity 21133
                            organic group 19572
                              organic divalent group 19562
                                organodiyl group 19562
                                  carbonyl group 19543
                                    carbonyl compound 19543
                                      ketone 16780
                                        oxyketone 8824
                                          alpha-oxyketone 8824
                                            alpha-hydroxy ketone 8824
                                              secondary alpha-hydroxy ketone 890
                                                bruceanol D 0
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