6G-kestotriose

Details

• Internal ID: 720e3a44-aa0d-475e-9987-bdc015c41687
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
• InChI Key: HQFMTRMPFIZQJF-OESPXIITSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₁₆
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.16903493 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -5.50

Synonyms

• 3688-75-3
• Kestose, neo-
• SCHEMBL16144809
• EC9DB37C-0DD7-4B7C-8DB5-78A995EDF0B7
• beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1↔2)-beta-D-fructofuranose
• |A-D-Glucopyranoside, |A-D-fructofuranosyl O-|A-D-fructofuranosyl-(2 inverted exclamation marku6)-

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	96.90%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.17%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.14%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.33%	86.92%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	87.44%	97.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.99%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	83.67%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.04%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.17%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.80%	95.50%

Plants that contains it

• Asparagus officinalis

Cross-Links

• PubChem: 14282017
• LOTUS: LTS0188594
• wikiData: Q105032219