[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfonyl-N-sulfooxybutanimidothioate
| Internal ID | 7c524201-5789-47a2-a1e0-d77e045eb6ed |
| 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)-4-methylsulfonyl-N-sulfooxybutanimidothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7-/t6-,8-,9+,10-,11+/m1/s1 |
| InChI Key | OFKKQTQFWWIRBD-IIPHORNXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H21NO11S3 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.02767401 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfonyl-N-sulfooxybutanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/dd0981b0-873e-11ee-a36c-c5caaaa2d5d5.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfonyl-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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.79% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.51% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.47% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.00% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.37% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.88% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.35% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 6540622 |
| LOTUS | LTS0241735 |
| wikiData | Q104391099 |