[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-methyl-N-sulfooxybutanimidothioate
| Internal ID | 29fa9235-1ddb-4f69-a0df-cd597fc22be0 |
| 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,2S)-2-methyl-N-sulfooxybutanimidothioate |
| SMILES (Canonical) | CCC(C)C(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CC[C@H](C)/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/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5-,6+,7+,8-,9+,11-/m0/s1 |
| InChI Key | TUSWQPFNQXCPGB-IVLJBPSDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H21NO9S2 |
| Molecular Weight | 375.40 g/mol |
| Exact Mass | 375.06577359 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-methyl-N-sulfooxybutanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/f67b6040-86ca-11ee-a9e4-bba56331fb05.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2S)-2-methyl-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 | 97.80% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.98% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.41% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.80% | 96.95% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 87.16% | 97.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.87% | 85.31% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.71% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.47% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.23% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.39% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.26% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.94% | 94.33% |
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.
| Capparis mitchellii |
| PubChem | 101406182 |
| LOTUS | LTS0185189 |
| wikiData | Q104387274 |