(5-Acetyloxy-3,6-dihydroxy-2,4-dimethoxyhexyl) acetate

Details

• Internal ID: 62f8b2fd-5fd0-4308-99fd-5290a221b834
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5-acetyloxy-3,6-dihydroxy-2,4-dimethoxyhexyl) acetate
• SMILES (Canonical): CC(=O)OCC(C(C(C(CO)OC(=O)C)OC)O)OC
• SMILES (Isomeric): CC(=O)OCC(C(C(C(CO)OC(=O)C)OC)O)OC
• InChI: InChI=1S/C12H22O8/c1-7(14)19-6-10(17-3)11(16)12(18-4)9(5-13)20-8(2)15/h9-13,16H,5-6H2,1-4H3
• InChI Key: AHDSJVGDZAXLOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₈
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.13146766 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -1.40

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	96.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.61%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.31%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.74%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.54%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.36%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.28%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163036406
• LOTUS: LTS0207063
• wikiData: Q104912192