[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
| Internal ID | 1085c64d-ca9e-4630-a1b7-9a96f925e73f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate |
| SMILES (Canonical) | C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | C=C[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)O |
| InChI | InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9-,10+,11+/m0/s1 |
| InChI Key | MYHSVHWQEVDFQT-SMRLCXOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H19NO10S2 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 389.04503815 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/7e8e8b60-8562-11ee-a63e-a577f088d3f4.jpg "2D Structure of [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate")
| 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 | 94.64% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.47% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.33% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.76% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.54% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.73% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.45% | 96.95% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.54% | 92.32% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.26% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.53% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.00% | 91.19% |
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 |
| Brassica oleracea |
| Coincya transtagana |
| Schouwia purpurea |
| PubChem | 154497281 |
| LOTUS | LTS0097690 |
| wikiData | Q102115727 |