(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol

Details

• Internal ID: 5f8af4f7-c25c-4ef8-b37f-9e16a0dda078
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
• SMILES (Canonical): CC1(C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): C[C@]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C7H14O6/c1-7(12)6(11)5(10)4(9)3(2-8)13-7/h3-6,8-12H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
• InChI Key: YBLJYSTXRAWBBH-PZRMXXKTSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₆
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.07903816 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -2.40

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	94.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	88.45%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	82.06%	90.17%
CHEMBL2581	P07339	Cathepsin D	81.28%	98.95%

Plants that contains it

• Cichorium intybus
• Ligustrum obtusifolium

Cross-Links

• PubChem: 17751028
• LOTUS: LTS0107432
• wikiData: Q105345909