(2R,3R,4S,5S,6R)-2-[(10R)-10,14-dihydroxytetradec-2-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 73f2851a-aae6-4d79-839e-31519043e7fd
• 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-[(10R)-10,14-dihydroxytetradec-2-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(CCO)CC(CCC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): C(CCO)C[C@H](CCC#CC#CC=CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C20H30O8/c21-12-8-7-11-15(23)10-6-4-2-1-3-5-9-13-27-20-19(26)18(25)17(24)16(14-22)28-20/h5,9,15-26H,6-8,10-14H2/t15-,16+,17+,18-,19+,20+/m0/s1
• InChI Key: JGJMTHOEBJFJBX-IEJRGFGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₈
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.19406791 g/mol
• Topological Polar Surface Area (TPSA): 140.00 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	94.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.74%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.24%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.12%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.68%	97.47%
CHEMBL237	P41145	Kappa opioid receptor	87.63%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.01%	95.89%
CHEMBL3589	P55263	Adenosine kinase	86.66%	98.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	85.78%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.42%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.01%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.68%	96.61%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.96%	95.83%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.75%	96.47%
CHEMBL2581	P07339	Cathepsin D	80.94%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.15%	83.57%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 162868027
• LOTUS: LTS0148220
• wikiData: Q105127440