ethyl (3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate

Details

• Internal ID: 3f894b31-12ee-42ee-9a4c-482d1b0a1614
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: ethyl (3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate
• SMILES (Canonical): CCCCCC(CC(=O)OCC)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
• SMILES (Isomeric): CCCCC[C@H](CC(=O)OCC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
• InChI: InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t11-,12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
• InChI Key: QAIPLYVRKVVKMO-OGBXBAMASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₀O₁₃
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.24689133 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	94.99%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.90%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.78%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	92.31%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.70%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.13%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.78%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.21%	97.29%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.93%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.57%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.47%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.53%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.81%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.62%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.22%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.96%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.86%	82.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.05%	92.32%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.24%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.50%	94.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.36%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.94%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.21%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.73%	96.90%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 162876418
• LOTUS: LTS0023049
• wikiData: Q105217431