butyl (3S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate

Details

• Internal ID: fe950b2c-2962-4f60-9709-ae075e11c3b4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: butyl (3S)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
• SMILES (Canonical): CCCCOC(=O)CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CCCCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H46O18/c1-9-10-11-39-24(38)12-15(2)42-31-29(48-21(8)37)27(46-19(6)35)25(44-17(4)33)23(49-31)14-41-30-28(47-20(7)36)26(45-18(5)34)22(13-40-30)43-16(3)32/h15,22-23,25-31H,9-14H2,1-8H3/t15-,22-,23+,25+,26-,27-,28+,29+,30-,31+/m0/s1
• InChI Key: NTMCNXOHIKKBGQ-VSPKMSBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₈
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.26841461 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 0.80

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	96.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.28%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.27%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	90.83%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	89.95%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	87.45%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	86.95%	91.19%
CHEMBL202	P00374	Dihydrofolate reductase	86.75%	89.92%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.29%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.93%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.77%	96.95%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.79%	80.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.38%	95.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.21%	82.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.89%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.86%	92.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.57%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.11%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.06%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.95%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.91%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.12%	100.00%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 162936998
• LOTUS: LTS0243787
• wikiData: Q105185513