(2S,3R,4R,5R,6S)-2-butoxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 69f14e5c-3077-494a-8dc3-71766110ee23
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-butoxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CCCCOC1C(C(C(C(O1)C)O)O)O
• SMILES (Isomeric): CCCCO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
• InChI: InChI=1S/C10H20O5/c1-3-4-5-14-10-9(13)8(12)7(11)6(2)15-10/h6-13H,3-5H2,1-2H3/t6-,7-,8+,9+,10-/m0/s1
• InChI Key: SMKNLYABELUZSL-OEZYJKACSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₅
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.13107373 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: -0.30

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	94.01%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.49%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.09%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	82.76%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.91%	91.49%

Plants that contains it

• Euphorbia hirta

Cross-Links

• PubChem: 140264313
• LOTUS: LTS0084712
• wikiData: Q105255986