(3r)-3-(beta-d-Glucopyranosyloxy)-4-hydroxybutanoic acid

Details

• Internal ID: c77345be-b92e-4d3a-ba95-ad3bcee76c10
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (3R)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
• SMILES (Canonical): C(C1C(C(C(C(O1)OC(CC(=O)O)CO)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CC(=O)O)CO)O)O)O)O
• InChI: InChI=1S/C10H18O9/c11-2-4(1-6(13)14)18-10-9(17)8(16)7(15)5(3-12)19-10/h4-5,7-12,15-17H,1-3H2,(H,13,14)/t4-,5-,7-,8+,9-,10-/m1/s1
• InChI Key: XBHPIDRJPMHODV-ZGSHZZHUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₉
• Molecular Weight: 282.24 g/mol
• Exact Mass: 282.09508215 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -3.20

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	94.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.24%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.15%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL3776	Q14790	Caspase-8	83.66%	97.06%
CHEMBL5255	O00206	Toll-like receptor 4	83.07%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.38%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.78%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.15%	86.92%

Plants that contains it

• Anoectochilus formosanus

Cross-Links

• PubChem: 91047195
• LOTUS: LTS0075753
• wikiData: Q105324484