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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:caseargrewiin B
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Accession:CHEBI:65593 term browser browse the term
Definition:A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity.
Synonyms:exact_synonym: (1S*,3R*,5R*,6aS*,7S*,8S*,9R*,10R*,10aS*)-1,3-bis(acetyloxy)-10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate
 related_synonym: Formula=C37H46O11;   InChI=1S/C37H46O11/c1-8-10-30(41)46-27-19-28-34(44-23(5)38)48-35(45-24(6)39)37(28)29(20-27)36(7,18-17-21(3)9-2)22(4)32(33(37)43)47-31(42)16-13-25-11-14-26(40)15-12-25/h9,11-17,19,22,27,29,32-35,40,43H,2,8,10,18,20H2,1,3-7H3/b16-13+,21-17-/t22-,27+,29+,32-,33+,34+,35-,36-,37-/m1/s1;   InChIKey=YJKQLKAAMAXUDU-LRBOKHHASA-N;   SMILES=[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\\C=C\\c1ccc(O)cc1)[C@@H](C)[C@@]2(C)C\\C=C(\\C)C=C)OC(C)=O;   rel-(2R,5S,6R,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-butanoyloxy-6-hydroxy-7-(p-hydroxycinnamoyloxy)cleroda-3,12(Z),14-triene
 xref: PMID:15730240;   Reaxys:15803802


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  CHEBI ontology 0
    role 0
      biological role 0
        biochemical role 0
          metabolite 0
            caseargrewiin B 0
Path 2
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        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
                            heteroorganic entity 0
                              organochalcogen compound 0
                                organooxygen compound 0
                                  carbon oxoacid 0
                                    carboxylic acid 0
                                      monocarboxylic acid 0
                                        fatty acid 0
                                          short-chain fatty acid 0
                                            fatty acid 4:0 0
                                              butyric acid 0
                                                butyrate ester 0
                                                  caseargrewiin B 0
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