2-(Hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol

Details

• Internal ID: b5333bbe-b66c-40b0-ae51-3e45e7c8ea0f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
• SMILES (Canonical): CC(C)OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC(C)OC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3
• InChI Key: UOEFDXYUEPHESS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₆
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.11033829 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -1.40

Synonyms

• 2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
• 2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol
• Isopropyl b-D-glucoside
• SCHEMBL12563478
• SCHEMBL20713676
• SCHEMBL21334312
• SCHEMBL22692684
• CHEBI:191489

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	93.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.47%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	84.97%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.54%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.20%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.64%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.59%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.08%	99.17%

Plants that contains it

• Anoectochilus formosanus
• Glehnia littoralis
• Prangos pabularia
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 15613266
• LOTUS: LTS0080998
• wikiData: Q105276285