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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:tubocapsanolide A
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Accession:CHEBI:66325 term browser browse the term
Definition:A withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity.
Synonyms:exact_synonym: (4beta,5beta,6beta,16alpha,17alpha)-17-{(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one
 related_synonym: 5beta,6beta:16alpha,17alpha-diepoxy-4beta-hydroxy-1-oxo-witha-2,24-dienolide;   Formula=C28H36O6;   InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1;   InChIKey=RQGXOMVMGPVOQK-KAUDDYPASA-N;   SMILES=[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]12O[C@]1([H])C[C@@]1([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]21C
 xref: PMID:17417907;   PMID:17513606;   PMID:19049961;   Reaxys:11130280



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Term Annotations click to browse term
  CHEBI ontology 22222
    role 22205
      biological role 22204
        inhibitor 20042
          NF-kappaB inhibitor 2310
            tubocapsanolide A 0
              20-hydroxytubocapsanolide A 0
              23-hydroxytubocapsanolide A 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22222
    subatomic particle 22214
      composite particle 22214
        hadron 22214
          baryon 22214
            nucleon 22214
              atomic nucleus 22214
                atom 22214
                  main group element atom 22145
                    p-block element atom 22145
                      carbon group element atom 21940
                        carbon atom 21880
                          organic molecular entity 21880
                            organic molecule 21706
                              organic cyclic compound 21314
                                organic heterocyclic compound 20349
                                  organic heteromonocyclic compound 18759
                                    saturated organic heteromonocyclic parent 12132
                                      oxirane 12106
                                        epoxide 12105
                                          epoxy steroid 144
                                            tubocapsanolide A 0
                                              20-hydroxytubocapsanolide A 0
                                              23-hydroxytubocapsanolide A 0
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