3-Methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile

Details

• Internal ID: f50c1bc9-0c02-42a9-8709-65e98acd3a87
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
• SMILES (Canonical): CC(CC#N)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC(CC#N)COC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C11H19NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,2,4-5H2,1H3
• InChI Key: HMHWOCAKHBBOPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₆
• Molecular Weight: 261.27 g/mol
• Exact Mass: 261.12123733 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.03%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.54%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.32%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.49%	95.83%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.60%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.38%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%

Plants that contains it

• Oemleria cerasiformis

Cross-Links

• PubChem: 163085443
• LOTUS: LTS0259481
• wikiData: Q105030510