[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1R,3R,4R,5S,8S)-3-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-sulfooxyoxan-4-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

Details

• Internal ID: 8f2b8ed4-219b-4ef2-8c44-19fd51f97d21
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1R,3R,4R,5S,8S)-3-[(2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-sulfooxyoxan-4-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES (Canonical): C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)O)OC3C(C(C(C(O3)CO)OS(=O)(=O)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)OS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@@H]5[C@H]([C@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O)O
• InChI: InChI=1S/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1
• InChI Key: QIDSWKFAPCTSKL-RRQHLKGPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₃₁S₄
• Molecular Weight: 950.80 g/mol
• Exact Mass: 950.0279891 g/mol
• Topological Polar Surface Area (TPSA): 492.00 Ų
• XlogP: -9.10

Synonyms

• GlyTouCan:G12410QD
• G12410QD
• ((2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(((1R,3R,4R,5S,8S)-3-((2R,3S,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-(((1R,3S,4R,5S,8S)-3-hydroxy-4-sulfooxy-2,6-dioxabicyclo(3.2.1)octan-8-yl)oxy)-3-sulfooxyoxan-4-yl)oxy-4-sulfooxy-2,6-dioxabicyclo(3.2.1)octan-8-yl)oxy)-2-(hydroxymethyl)oxan-3-yl) hydrogen sulfate
• SCHEMBL2162831

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
CHEMBL4040	P28482	MAP kinase ERK2	90.71%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	89.34%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.00%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	87.59%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.48%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.91%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.05%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.38%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.30%	97.47%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.05%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.43%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.21%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.96%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.92%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.54%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11966246
• LOTUS: LTS0195009
• wikiData: Q105221320