Glucosylisomaltol

Details

• Internal ID: 659e7658-12eb-42dc-a612-715afc352ebc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-yl]ethanone
• SMILES (Canonical): CC(=O)C1=C(C=CO1)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=CO1)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3
• InChI Key: RRYYNIJTMYUJDC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₈
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.08451746 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -1.20

Synonyms

• SCHEMBL14594226
• CHEBI:168818
• 1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-yl]ethanone
• 1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyuran-2-yl]ethanone
• 1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethan-1-one

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	96.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.18%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.73%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.05%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.04%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL2581	P07339	Cathepsin D	81.82%	98.95%

Plants that contains it

• Eleutherococcus senticosus

Cross-Links

• PubChem: 9835588
• LOTUS: LTS0223723
• wikiData: Q105244464