2-(3-Hydroxydeca-4,6,8-triynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 35c275f8-07c0-43de-9864-d474879a3993
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(3-hydroxydeca-4,6,8-triynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC#CC#CC#CC(CCOC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): CC#CC#CC#CC(CCOC1C(C(C(C(O1)CO)O)O)O)O
• InChI: InChI=1S/C16H20O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,8-10H2,1H3
• InChI Key: LYJPHLDIYOZDLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₇
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.90

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	94.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.81%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.38%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.89%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.82%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.87%	86.92%

Plants that contains it

• Bidens parviflora

Cross-Links

• PubChem: 85069342
• LOTUS: LTS0187564
• wikiData: Q105159386