trichloroethyl beta-D-glucoside

Details

• Internal ID: 2a2c0170-4fc9-470e-97d2-7f3a72739d71
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2,2,2-trichloroethoxy)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC(Cl)(Cl)Cl)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC(Cl)(Cl)Cl)O)O)O)O
• InChI: InChI=1S/C8H13Cl3O6/c9-8(10,11)2-16-7-6(15)5(14)4(13)3(1-12)17-7/h3-7,12-15H,1-2H2/t3-,4-,5+,6-,7-/m1/s1
• InChI Key: JMIZQJXRDKPSKP-XUUWZHRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃Cl₃O₆
• Molecular Weight: 311.50 g/mol
• Exact Mass: 309.977771 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.30

Synonyms

• trichloroethanol glucoside
• CHEBI:74542
• 2,2,2-trichloroethyl beta-D-glucoside
• 2,2,2-trichloroethyl beta-D-glucopyranoside
• Q27144719
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2,2,2-trichloroethoxy)oxane-3,4,5-triol

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	90.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.13%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.61%	86.92%
CHEMBL3589	P55263	Adenosine kinase	86.86%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.57%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.46%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	80.85%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14559021
• LOTUS: LTS0124249
• wikiData: Q27144719