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

Details

• Internal ID: 220a443f-8dbc-4dd3-a3be-67920c96d218
• 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,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate
• SMILES (Canonical): CCCCCC(CC(=O)OCC)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• 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)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H54O20/c1-10-12-13-14-25(15-28(44)45-11-2)54-36-34(53-24(9)43)32(51-22(7)41)30(49-20(5)39)27(56-36)17-47-35-33(52-23(8)42)31(50-21(6)40)29(48-19(4)38)26(55-35)16-46-18(3)37/h25-27,29-36H,10-17H2,1-9H3/t25-,26-,27-,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
• InChI Key: AHUSKKKHOAIYOW-PDYSALQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₂₀
• Molecular Weight: 806.80 g/mol
• Exact Mass: 806.32084411 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 1.90

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
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.62%	97.21%
CHEMBL5255	O00206	Toll-like receptor 4	96.04%	92.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.25%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	94.18%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.88%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.12%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.87%	97.29%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.24%	94.80%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.86%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.11%	96.47%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.04%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.70%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	85.30%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.61%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.03%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.52%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.10%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.45%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.03%	82.50%
CHEMBL1907	P15144	Aminopeptidase N	81.83%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.06%	86.33%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 162901852
• LOTUS: LTS0148606
• wikiData: Q104912486