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

Details

• Internal ID: 8a93853a-c777-4b7d-a867-a68b8c435d78
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxypent-4-enimidothioate
• SMILES (Canonical): C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C=CCC/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/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m0/s1
• InChI Key: PLYQBXHVYUJNQB-CXSRUOLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₉S₂
• Molecular Weight: 373.40 g/mol
• Exact Mass: 373.05012353 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -0.80

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.56%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	95.44%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.09%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.84%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.49%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.01%	96.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.04%	92.32%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.01%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.30%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	80.90%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.76%	91.19%

Plants that contains it

• Arabidopsis thaliana
• Brassica oleracea
• Coincya monensis
• Isatis tinctoria
• Pringlea antiscorbutica
• Schouwia purpurea

Cross-Links

• PubChem: 160243631
• LOTUS: LTS0065335
• wikiData: Q105211317