[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

Details

• Internal ID: adf164c2-5031-4266-9436-72a103490a44
• 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] (1E)-N-sulfooxybut-3-enimidothioate
• SMILES (Canonical): C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C=CC/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/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8-,9+,10+/m0/s1
• InChI Key: PHZOWSSBXJXFOR-GUCBVSFQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₉S₂
• Molecular Weight: 359.40 g/mol
• Exact Mass: 359.03447347 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -1.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	95.23%	95.93%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.29%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.56%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.43%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.81%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.74%	96.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.54%	92.32%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.15%	95.89%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.66%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	80.32%	92.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.12%	95.83%

Plants that contains it

• Arabidopsis thaliana
• Brassica oleracea
• Capparis spinosa
• Coincya longirostra
• Dimorphocarpa wislizeni
• Farsetia aegyptia
• Pringlea antiscorbutica
• Schouwia purpurea

Cross-Links

• PubChem: 154497469
• LOTUS: LTS0112897
• wikiData: Q105209344