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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 Cyp3a2 cytochrome P450, family 3, subfamily a, polypeptide 2 increases expression ISO isoprothiolane results in increased expression of CYP3A4 mRNA CTD PMID:17293382 NCBI chr12:9,207,986...9,230,038
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 1:41,106,335...41,499,104
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 8:6,073,216...6,131,552
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 chr20:9,235,736...9,239,597
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 20059
    role 20009
      chemical role 19539
        environmental contaminant 18812
          isoprothiolane 5
            isoprothiolane sulfoxide 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 20059
    subatomic particle 20056
      composite particle 20056
        hadron 20056
          baryon 20056
            nucleon 20056
              atomic nucleus 20056
                atom 20056
                  main group element atom 19956
                    p-block element atom 19956
                      carbon group element atom 19882
                        carbon atom 19873
                          organic molecular entity 19873
                            organic group 18943
                              organic divalent group 18928
                                organodiyl group 18928
                                  carbonyl group 18877
                                    carbonyl compound 18877
                                      dicarboxylic acids and O-substituted derivatives 10383
                                        dicarboxylic acid 10375
                                          alpha,omega-dicarboxylic acid 2806
                                            malonic acid 62
                                              malonate ester 5
                                                isoprothiolane 5
                                                  isoprothiolane sulfoxide 0
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