2-(Hydroxymethyl)-2-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 8829693d-6c8a-48b8-b86c-a634b8560bec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
• IUPAC Name: 2-(hydroxymethyl)-2-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)(CO)OC2C(OC(C(C2O)O)O)CO)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)(CO)OC2C(OC(C(C2O)O)O)CO)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-5-9(7(17)8(18)11(20)22-5)23-12(3-14)10(19)6(16)4(15)2-21-12/h4-11,13-20H,1-3H2
• InChI Key: LUCDVCBTQNBACV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.30%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	88.10%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.02%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.94%	95.83%
CHEMBL2996	Q05655	Protein kinase C delta	80.78%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.10%	85.14%

Plants that contains it

• Rhodiola kirilowii

Cross-Links

• PubChem: 72669154
• LOTUS: LTS0195909
• wikiData: Q105157315