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

Details

• Internal ID: c363bf9e-1f0d-4661-b5d0-a4c5258fdcd9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: butyl (3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
• SMILES (Canonical): CCCCOC(=O)CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
• 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)O)O)O)O)O)O
• InChI: InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10+,11-,13+,14-,15+,16-,17-,18+,19-/m1/s1
• InChI Key: MLIAQAVEASULJH-UYQTUCCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₁₂
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.20502652 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -2.60

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	98.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.18%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.92%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.13%	99.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	89.00%	80.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.51%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.23%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.12%	97.21%
CHEMBL5255	O00206	Toll-like receptor 4	86.85%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.51%	82.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.28%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.50%	94.00%
CHEMBL5957	P21589	5'-nucleotidase	84.17%	97.78%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.30%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.98%	96.61%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.96%	92.32%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.72%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.22%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.21%	85.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.79%	94.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.63%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.23%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.20%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.11%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.09%	94.73%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 25080004
• LOTUS: LTS0062883
• wikiData: Q105166683