beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)
| Internal ID | 522328bd-6d5e-453e-9130-c72aa0326e94 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate |
| SMILES (Canonical) | CS(=O)CCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1 |
| InChI Key | HUCGRJSHMZWRQQ-PWGYDFSISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H25NO10S3 |
| Molecular Weight | 451.50 g/mol |
| Exact Mass | 451.06405951 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -1.70 |
| 499-37-6 |
| 1-Thio-beta-D-glucopyranose 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate) |
| [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate |
| 5-methylsulfinylpentyl glucosinolate |
| CHEBI:5395 |
| 1-S-[(1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose |
| 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 | 96.56% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.79% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.00% | 96.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.54% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.57% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.47% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.43% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.98% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.94% | 85.31% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.17% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.88% | 94.33% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.16% | 92.32% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.09% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
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.
| Arabidopsis thaliana |
| Lepidium meyenii |
| PubChem | 9589398 |
| LOTUS | LTS0138917 |
| wikiData | Q105217346 |