[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate
| Internal ID | dd80a287-831e-44ce-aca7-b9b9c409b6b4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate |
| SMILES (Canonical) | CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CS(=O)CCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| InChI | InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+ |
| InChI Key | PHYYADMVYQURSX-KPKJPENVSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C11H21NO10S3 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.03275939 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-hydroxymethyloxan-2-yl-1e-4-methylsulfinyl-n-sulfooxybutanimidothioate.jpg "2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.57% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.86% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.64% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.43% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.40% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.60% | 86.92% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.16% | 92.32% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.14% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.66% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.30% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Brassica oleracea |
| Erysimum gladiiferum |
| Hirschfeldia incana |
| Iberis amara |
| PubChem | 15560239 |
| LOTUS | LTS0140157 |
| wikiData | Q104387678 |