{[(e)-(3-Hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid
| Internal ID | 479682d8-4596-444c-828a-8714d5b2b830 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulfooxypentanimidothioate |
| SMILES (Canonical) | CCC(C)(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O |
| SMILES (Isomeric) | CCC(C)(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O |
| InChI | InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+ |
| InChI Key | JEOJIKMFKHSAJU-NTUHNPAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H23NO10S2 |
| Molecular Weight | 405.40 g/mol |
| Exact Mass | 405.07633828 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -1.40 |
| 1-Thio-b-D-glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)pentanimidate], 9CI |
| [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulooxypentanimidothioate |
| {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid |
![2D Structure of {[(e)-(3-Hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/18fc76a0-8766-11ee-b842-193921833746.jpg "2D Structure of {[(e)-(3-Hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid")
| 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 | 96.86% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.79% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.69% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.28% | 97.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.60% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.96% | 86.92% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.26% | 97.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.23% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.77% | 96.95% |
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 spinosa |
| Cleome viscosa |
| PubChem | 131751515 |
| LOTUS | LTS0189792 |
| wikiData | Q104253438 |