(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-methylsulfonylprop-2-enoxy]oxane-3,4,5-triol

Details

• Internal ID: a371e611-4c53-4a31-aca3-a268403def19
• 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-[(E)-3-methylsulfonylprop-2-enoxy]oxane-3,4,5-triol
• SMILES (Canonical): CS(=O)(=O)C=CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CS(=O)(=O)/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C10H18O8S/c1-19(15,16)4-2-3-17-10-9(14)8(13)7(12)6(5-11)18-10/h2,4,6-14H,3,5H2,1H3/b4-2+/t6-,7-,8+,9-,10-/m1/s1
• InChI Key: HZXNZIHOTIAJNJ-ALJCKFHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₈S
• Molecular Weight: 298.31 g/mol
• Exact Mass: 298.07223870 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -2.70

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
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.58%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	91.66%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.71%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.15%	98.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.51%	92.32%
CHEMBL226	P30542	Adenosine A1 receptor	81.98%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.56%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	80.12%	92.50%

Plants that contains it

• Clinacanthus nutans

Cross-Links

• PubChem: 10542082
• LOTUS: LTS0081499
• wikiData: Q105035939