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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 0
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      biological role 0
        biochemical role 0
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            bruceanol D 0
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  CHEBI ontology 0
    subatomic particle 0
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        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic group 0
                              organic divalent group 0
                                organodiyl group 0
                                  carbonyl group 0
                                    carbonyl compound 0
                                      ketone 0
                                        oxyketone 0
                                          alpha-oxyketone 0
                                            alpha-hydroxy ketone 0
                                              secondary alpha-hydroxy ketone 0
                                                bruceanol D 0
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