(2R,3R,4S,5S,6R)-2-[(2E,8Z)-deca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: fd610d96-ceb2-4378-b111-0297a1a8c2d1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2E,8Z)-deca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC=CC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C/C=C\C#CC#C/C=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C16H20O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2-3,8-9,12-20H,10-11H2,1H3/b3-2-,9-8+/t12-,13-,14+,15-,16-/m1/s1
• InChI Key: SQEYEKCHRFLZRA-FHVHZSBKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.10

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	93.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.30%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.85%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	88.30%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.17%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.32%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.55%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.99%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.95%	97.47%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 56965053
• LOTUS: LTS0044951
• wikiData: Q105257822