[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
| Internal ID | b237986e-1615-4664-b5a3-1a4b8701f6f4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate |
| SMILES (Canonical) | CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26) |
| InChI Key | PKKMITFKYRCCOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22N2O10S2 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.07158725 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 0.30 |
| 5187-84-8 |
![2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-hydroxymethyloxan-2-yl-2-1-methoxyindol-3-yl-n-sulfooxyethanimidothioate.jpg "2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate")
| 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 | 98.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.81% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.21% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.40% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.58% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.86% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.37% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.97% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
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.
| Brassica oleracea |
| Isatis tinctoria |
| PubChem | 4480094 |
| LOTUS | LTS0134177 |
| wikiData | Q105210472 |