(2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: 6ea5a777-51e6-4e05-9f9b-d013b5ae35a5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3R)-8-hydroxyoct-1-en-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): C=CC(CCCCCO)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
• SMILES (Isomeric): C=C[C@@H](CCCCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O
• InChI: InChI=1S/C19H34O11/c1-2-10(6-4-3-5-7-20)29-19-17(26)15(24)14(23)12(30-19)9-28-18-16(25)13(22)11(21)8-27-18/h2,10-26H,1,3-9H2/t10-,11+,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
• InChI Key: KTXHXKVYQSVMQS-XXVXCGOISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₁₁
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.21011190 g/mol
• Topological Polar Surface Area (TPSA): 179.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.68%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	89.72%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.45%	89.62%
CHEMBL3589	P55263	Adenosine kinase	84.33%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.11%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.43%	97.09%
CHEMBL5957	P21589	5'-nucleotidase	83.28%	97.78%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.19%	95.83%
CHEMBL2581	P07339	Cathepsin D	82.74%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.32%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.34%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.31%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.25%	92.32%
CHEMBL1937	Q92769	Histone deacetylase 2	80.83%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.05%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.02%	95.17%

Plants that contains it

• Acanthus ebracteatus

Cross-Links

• PubChem: 636597
• LOTUS: LTS0120879
• wikiData: Q105145999