Glyceryl sulfoquinovoside

Details

• Internal ID: 0cb445d2-7b2e-4463-82ee-516dcd053f04
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)S(=O)(=O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(CO)O)O)O)O)S(=O)(=O)O
• InChI: InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4?,5-,6-,7+,8-,9+/m1/s1
• InChI Key: JTXHNMDHGMNPEG-TTWCUHKNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₁₀S
• Molecular Weight: 318.30 g/mol
• Exact Mass: 318.06206794 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: -4.30

Synonyms

• 2308-53-4
• [(2S,3S,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• DTXSID30945758
• 2,3-Dihydroxypropyl 6-deoxy-6-sulfohexopyranoside
• 2,3-Dihydroxypropyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside

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	93.78%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.85%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.82%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.41%	86.92%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	84.29%	83.82%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.25%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	83.11%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.53%	95.83%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.30%	85.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.54%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.43%	97.29%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 192765
• LOTUS: LTS0146582
• wikiData: Q82923193