(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(4E,6R,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: db83933b-8122-491f-b646-8b97c7c924b1
• 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-[[(2R,3S,4S,5R,6R)-6-[(4E,6R,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C/C=C/C#CC#C[C@H]([C@@H](/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+/t15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
• InChI Key: GDLSOFWVVAOUJI-WLOGZVNTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₃
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.23124126 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: -2.70

Synonyms

• 142451-48-7
• AKOS040760525
• AC-34177
• HY-124031
• CS-0083977

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.43%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.49%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.27%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.23%	96.47%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.00%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.80%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.05%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.34%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.05%	96.38%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.92%	97.36%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.66%	95.58%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.16%	89.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.41%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.17%	95.89%
CHEMBL2885	P07451	Carbonic anhydrase III	81.60%	87.45%

Plants that contains it

• Campanula glomerata
• Cyanea sessilifolia
• Lobelia cardinalis
• Lobelia inflata
• Lobelia nummularia
• Platycodon grandiflorus

Cross-Links

• PubChem: 145865807
• LOTUS: LTS0190181
• wikiData: Q104392116