3-Methyl-2-buten-1-yl beta-D-glucopyranoside

Details

• Internal ID: 852f9b3a-4766-4531-b5bb-4ad1db86d73f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol
• InChI: InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h3,7-15H,4-5H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1
• InChI Key: GQJQCKUJCHMTNF-KAMPLNKDSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₆
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.70

Synonyms

• beta-D-Glucopyranoside, 3-methyl-2-buten-1-yl
• DTXSID601271927
• AKOS040736209
• 3-Methyl-2-buten-1-yl beta-D-glucopyranoside
• 3-methyl-but-2-en-1-yl beta-d-glucopyranoside

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.85%	85.14%
CHEMBL3589	P55263	Adenosine kinase	81.12%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.27%	99.17%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 11043085
• LOTUS: LTS0197992
• wikiData: Q105015428