8-Methylsulfinyl-n-octyl glucosinolate

Details

• Internal ID: 4e4dca59-daa1-4c73-bed0-b3aa70afae50
• 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] (1Z)-9-methylsulfinyl-N-sulfooxynonanimidothioate
• SMILES (Canonical): CS(=O)CCCCCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CS(=O)CCCCCCCC/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/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1
• InChI Key: GPMDJOOLATZDQL-OTNWBXTQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₁NO₁₀S₃
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.11100971 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -0.10

Synonyms

• [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-9-methylsulfinyl-N-sulfooxynonanimidothioate
• 21973-60-4
• CHEBI:80998
• DTXSID301347084

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.79%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.00%	96.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.54%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	87.57%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.47%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.43%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.98%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.71%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.94%	85.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.17%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.88%	94.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.16%	92.32%
CHEMBL5255	O00206	Toll-like receptor 4	82.09%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.01%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.55%	94.45%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 101613195
• LOTUS: LTS0138781
• wikiData: Q27154960