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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:isoprothiolane
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Accession:CHEBI:6047 term browser browse the term
Definition:A malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale.
Synonyms:exact_synonym: di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate
 related_synonym: Formula=C12H18O4S2;   InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3;   InChIKey=UFHLMYOGRXOCSL-UHFFFAOYSA-N;   SMILES=CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1;   bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate;   di-isopropyl 1,3-dithiolane-2-ylidenemalonate;   diisopropyl 1,3-dithiolan-2-ylidenemalonate;   diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate
 xref: CAS:50512-35-1;   HMDB:HMDB0031779;   KEGG:C11111
 xref_mesh: MESH:C023889
 xref: PMID:19757109;   PMID:23500396;   PMID:23537300;   PMID:24617140;   PMID:2927019;   PPDB:408;   Pesticides:isoprothiolane;   Reaxys:2128528


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isoprothiolane term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G Cyp3a2 cytochrome P450, family 3, subfamily a, polypeptide 2 increases expression ISO isoprothiolane results in increased expression of CYP3A4 mRNA CTD PMID:17293382 NCBI chr12:9,207,978...9,230,064
Ensembl chr12:9,015,383...9,285,008 		JBrowse link
G Esr1 estrogen receptor 1 multiple interactions
decreases expression 		ISO isoprothiolane binds to and results in increased activity of ESR1 protein
isoprothiolane results in decreased expression of ESR1 protein 		CTD PMID:17904202 NCBI chr 1:43,511,685...43,904,454
Ensembl chr 1:41,210,475...41,495,002 		JBrowse link
G Nr1i2 nuclear receptor subfamily 1, group I, member 2 multiple interactions ISO isoprothiolane binds to and results in increased activity of NR1I2 protein CTD PMID:21115097 NCBI chr11:62,460,213...62,496,665
Ensembl chr11:62,460,213...62,496,658 		JBrowse link
G Pgr progesterone receptor increases expression ISO isoprothiolane results in increased expression of PGR mRNA CTD PMID:17904202 NCBI chr 8:14,354,398...14,413,271
Ensembl chr 8:6,072,673...6,131,344 		JBrowse link
G Tff1 trefoil factor 1 increases expression ISO isoprothiolane results in increased expression of TFF1 mRNA CTD PMID:17904202 NCBI chr20:9,237,095...9,240,956
Ensembl chr20:9,235,736...9,239,597 		JBrowse link
Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 20845
    role 20805
      chemical role 20382
        environmental contaminant 19655
          isoprothiolane 5
            isoprothiolane sulfoxide 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 20845
    subatomic particle 20843
      composite particle 20843
        hadron 20843
          baryon 20843
            nucleon 20843
              atomic nucleus 20843
                atom 20843
                  main group element atom 20766
                    p-block element atom 20766
                      carbon group element atom 20699
                        carbon atom 20693
                          organic molecular entity 20693
                            heteroorganic entity 20202
                              organochalcogen compound 19890
                                organooxygen compound 19792
                                  carbon oxoacid 19137
                                    carboxylic acid 19134
                                      monocarboxylic acid 18281
                                        fatty acid 16977
                                          fatty acid derivative 9157
                                            fatty alcohol 6385
                                              secondary fatty alcohol 810
                                                propan-2-ol 810
                                                  isopropyl ester 784
                                                    isoprothiolane 5
                                                      isoprothiolane sulfoxide 0
paths to the root