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

Details

• Internal ID: 2797e11d-dc06-4103-8be9-c32ae5486393
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-dec-8-en-4,6-diynoxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC=CC#CC#CCCCOC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C16H22O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2-3,12-20H,8-11H2,1H3
• InChI Key: QIFYDSMWESCVBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₆
• Molecular Weight: 310.34 g/mol
• Exact Mass: 310.14163842 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.40

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	95.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.95%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.95%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.91%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.58%	97.47%
CHEMBL2581	P07339	Cathepsin D	83.17%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.83%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.35%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.37%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%

Plants that contains it

• Aster auriculatus
• Aster koraiensis
• Bidens bipinnata
• Carthamus tinctorius

Cross-Links

• PubChem: 73802885
• LOTUS: LTS0166779
• wikiData: Q105221362