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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: Beilstein:2128528;   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 Cyp3a62 cytochrome P450, family 3, subfamily a, polypeptide 62 increases expression ISO isoprothiolane results in increased expression of CYP3A4 mRNA CTD PMID:17293382 NCBI chr12:18,679,809...18,709,397
Ensembl chr12:18,678,594...18,709,397
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 1:41,192,029...41,594,799
Ensembl chr 1:41,192,824...41,594,796
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 chr11:65,022,100...65,058,546
Ensembl chr11:65,022,100...65,058,545
JBrowse link
G Pgr progesterone receptor increases expression ISO isoprothiolane results in increased expression of PGR mRNA CTD PMID:17904202 NCBI chr 8:7,128,656...7,187,796
Ensembl chr 8:7,128,656...7,187,796
JBrowse link
G Tff1 trefoil factor 1 increases expression ISO isoprothiolane results in increased expression of TFF1 mRNA CTD PMID:17904202 NCBI chr20:9,892,124...9,895,984
Ensembl chr20:9,892,124...9,895,984
JBrowse link

Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19875
    role 19825
      chemical role 19339
        environmental contaminant 18659
          isoprothiolane 5
            isoprothiolane sulfoxide 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19875
    subatomic particle 19873
      composite particle 19873
        hadron 19873
          baryon 19873
            nucleon 19873
              atomic nucleus 19873
                atom 19873
                  main group element atom 19763
                    p-block element atom 19763
                      carbon group element atom 19668
                        carbon atom 19657
                          organic molecular entity 19657
                            organic group 18569
                              organic divalent group 18560
                                organodiyl group 18560
                                  carbonyl group 18468
                                    carbonyl compound 18468
                                      dicarboxylic acids and O-substituted derivatives 10300
                                        dicarboxylic acid 10292
                                          alpha,omega-dicarboxylic acid 2784
                                            malonic acid 60
                                              malonate ester 5
                                                isoprothiolane 5
                                                  isoprothiolane sulfoxide 0
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