Glucolesquerellin

Details

• Internal ID: 67f52989-6407-46ca-a1ca-70193f71c30b
• 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] 7-methylsulfanyl-N-sulfooxyheptanimidothioate
• SMILES (Canonical): CSCCCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CSCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1
• InChI Key: ZAKICGFSIJSCSF-LPUQOGTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₇NO₉S₃
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.08479496 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 0.40

Synonyms

• 6-Methylthiohexyl glucosinolate
• CHEBI:80987
• DTXSID10904964
• Glucolesquerellin (6-Methylthiohexyl-GS)
• C17250
• Q27154956
• 74542-17-9

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	96.21%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.88%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	93.70%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.04%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.92%	85.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.70%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.28%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.00%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.92%	96.00%
CHEMBL3884	P31639	Sodium/glucose cotransporter 2	82.80%	94.31%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.79%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.53%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.62%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.60%	94.33%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 46173875
• LOTUS: LTS0051993
• wikiData: Q27154956