2-(10-Hydroxydec-8-en-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 05b46a1d-608f-40a8-8a0b-dd2540bf6cfd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(10-hydroxydec-8-en-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(CC#CC#CC=CCO)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C(CC#CC#CC=CCO)COC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C16H22O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5,7,12-21H,6,8-11H2
• InChI Key: ZAHYJZSMWIWHDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.80

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	91.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.13%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.49%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.10%	97.47%
CHEMBL3589	P55263	Adenosine kinase	83.91%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.85%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	83.36%	99.43%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.48%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.29%	95.89%

Plants that contains it

• Bidens parviflora

Cross-Links

• PubChem: 85068794
• LOTUS: LTS0219506
• wikiData: Q105369878