[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate
Internal ID | ff5b42cc-3a91-46ea-acb9-f9eb0f599c66 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate |
SMILES (Canonical) | C=CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
SMILES (Isomeric) | C=CCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
InChI | InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+ |
InChI Key | XMJFVIGTHMOGNZ-MDWZMJQESA-N |
Popularity | 0 references in papers |
Molecular Formula | C12H21NO9S2 |
Molecular Weight | 387.40 g/mol |
Exact Mass | 387.06577359 g/mol |
Topological Polar Surface Area (TPSA) | 200.00 Ų |
XlogP | -0.40 |
(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-pent-4-enyl-N -sulfonatooxy-carbonimidoyl)s |
19041-10-2 |
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 |
---|---|---|---|---|
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.80% | 83.57% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.54% | 95.93% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.47% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.56% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.52% | 99.17% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.39% | 92.32% |
CHEMBL2581 | P07339 | Cathepsin D | 84.11% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.10% | 96.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.98% | 96.95% |
CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.49% | 92.38% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.69% | 97.21% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.37% | 94.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.66% | 95.83% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.33% | 95.50% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.23% | 85.31% |
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 juncea |
Brassica napus |
Hirschfeldia incana |
Lepidium meyenii |
Schouwia purpurea |
PubChem | 14390051 |
LOTUS | LTS0193421 |
wikiData | Q104253328 |