2-Butoxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 6d713257-f688-459c-9743-d6dba7a3d82d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCCCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CCCCOC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3
• InChI Key: BZANQLIRVMZFOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₆
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.90

Synonyms

• Butyl hexopyranoside
• SCHEMBL14210603
• DTXSID90559779
• SB45296
• FT-0654469
• A817785
• 2-butoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

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	94.22%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.76%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.45%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.67%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.85%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.58%	94.73%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.39%	80.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.18%	92.86%

Plants that contains it

• Ipomoea nil
• Tanacetum vulgare

Cross-Links

• PubChem: 14393383
• LOTUS: LTS0042317
• wikiData: Q72514306