Glucoputranjivin

Details

• Internal ID: 5badbb91-c658-4d68-9637-1ba5957d1b5d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-N-sulfooxypropanimidothioate
• SMILES (Canonical): CC(C)C(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC(C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/t5-,6-,7+,8-,10+/m1/s1
• InChI Key: WGIQZGDVCQDPTG-GBMPTNJUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₉NO₉S₂
• Molecular Weight: 361.40 g/mol
• Exact Mass: 361.05012353 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -0.80

Synonyms

• 18432-16-1
• [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyl-N-sulfooxypropanimidothioate
• 1-Methylethyl glucosinolate
• DTXSID00331588
• C08418
• [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-methyl-N-sulfooxy-propanimidothioate
• 2-methyl-N-sulfoxy-thiopropionimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

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	96.94%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.99%	94.73%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.84%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.13%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.10%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.87%	96.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.84%	85.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.90%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.35%	82.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.76%	92.32%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.54%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.53%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.33%	94.45%

Plants that contains it

• Capparis mitchellii
• Sisymbrium officinale

Cross-Links

• PubChem: 441524
• LOTUS: LTS0166380
• wikiData: Q104387273