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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:ascofuranone
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Accession:CHEBI:156148 term browser browse the term
Definition:A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a (2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by the soil fungus, Acremonium sclerotigenum. It is a promising drug candidate against the tropical disease, African trypanosomiasis.
Synonyms:exact_synonym: 3-chloro-5-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl}-4,6-dihydroxy-2-methylbenzaldehyde
 related_synonym: (S)-ascofuranone;   (S-(E,E))-3-chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-7-(tetrahydro-5,5-dimethyl-4-oxo-2-furanyl)-2,6-octadienyl)-benzaldehyde;   Formula=C23H29ClO5;   InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-/m0/s1;   InChIKey=VGYPZLGWVQQOST-JUERRSSISA-N;   SMILES=C=1(C(=C(C(=C(C1Cl)C)C([H])=O)O)C/C=C(/CC/C=C(\\C)/[C@@]2(CC(C(O2)(C)C)=O)[H])\\C)O;   ascofuranon
 xref: CAS:38462-04-3;   KNApSAcK:C00017973;   PMID:10511901;   PMID:12798927;   PMID:16288933;   PMID:17114644;   PMID:19306296;   PMID:20460103;   PMID:20587660;   PMID:20978157;   PMID:22580003;   PMID:23180806;   PMID:24096035;   PMID:27804952;   PMID:28207754;   PMID:30952781;   PMID:32439259;   PMID:32488849;   PMID:3417568;   PMID:4792115;   PMID:8898329;   PMID:9084049;   Wikipedia:Ascofuranone
 cyclic_relationship: is_conjugate_acid_of CHEBI:146160


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19792
    role 19738
      application 19385
        pharmaceutical 19255
          drug 19255
            antineoplastic agent 16999
              ascofuranone 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19792
    subatomic particle 19788
      composite particle 19788
        hadron 19788
          baryon 19788
            nucleon 19788
              atomic nucleus 19788
                atom 19788
                  main group element atom 19675
                    p-block element atom 19675
                      carbon group element atom 19571
                        carbon atom 19560
                          organic molecular entity 19560
                            organic group 18508
                              organic divalent group 18501
                                organodiyl group 18501
                                  carbonyl group 18404
                                    carbonyl compound 18404
                                      carboxylic acid 18079
                                        carboacyl group 17368
                                          univalent carboacyl group 17368
                                            formyl group 7847
                                              aldehyde 7847
                                                arenecarbaldehyde 124
                                                  benzaldehydes 122
                                                    dihydroxybenzaldehyde 17
                                                      ascofuranone 0
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