[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl pyridine-3-carboxylate

Details

• Internal ID: e183ff65-3748-46fc-a841-dfbbcc80622e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl pyridine-3-carboxylate
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CN=CC=C4)O
• SMILES (Isomeric): C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CN=CC=C4)O
• InChI: InChI=1S/C25H31NO12/c27-9-7-14-3-5-16(6-4-14)36-23-20(19(30)18(29)17(11-28)37-23)38-24-21(31)25(33,13-35-24)12-34-22(32)15-2-1-8-26-10-15/h1-6,8,10,17-21,23-24,27-31,33H,7,9,11-13H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1
• InChI Key: SXPOXYLEVCBOBE-KXQNOTADSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁NO₁₂
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.18462542 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: -1.30

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
CHEMBL226	P30542	Adenosine A1 receptor	98.47%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.64%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.13%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.61%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.23%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.04%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.93%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.92%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.47%	91.24%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.84%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.53%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	83.17%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.75%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.87%	96.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.27%	93.81%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.31%	81.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.13%	92.62%

Plants that contains it

• Cucurbita pepo

Cross-Links

• PubChem: 11512173
• LOTUS: LTS0075269
• wikiData: Q105263265