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

Details

• Internal ID: 48d3bd48-ee67-444d-b009-deeab2749bd4
• 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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
• SMILES (Canonical): CCCCOC(=O)CC(C)OC1C(C(C(C(O1)CO)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)O)O)O
• InChI: InChI=1S/C14H26O8/c1-3-4-5-20-10(16)6-8(2)21-14-13(19)12(18)11(17)9(7-15)22-14/h8-9,11-15,17-19H,3-7H2,1-2H3/t8-,9+,11+,12-,13+,14+/m0/s1
• InChI Key: YUPCLHHTUNDMAN-FKWFHYQSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₈
• Molecular Weight: 322.35 g/mol
• Exact Mass: 322.16276778 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -0.50

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	97.54%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.99%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.72%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.08%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.83%	97.29%
CHEMBL226	P30542	Adenosine A1 receptor	89.37%	95.93%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.52%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.45%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.14%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.92%	82.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.54%	94.00%
CHEMBL202	P00374	Dihydrofolate reductase	83.56%	89.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.10%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.05%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.98%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.78%	92.32%
CHEMBL3401	O75469	Pregnane X receptor	81.94%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.87%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.40%	90.71%

Plants that contains it

• Kadsura angustifolia
• Kadsura coccinea
• Kadsura induta
• Vasconcellea pubescens

Cross-Links

• PubChem: 163102293
• LOTUS: LTS0192593
• wikiData: Q105250993