Excelside A

Details

• Internal ID: 25785912-5408-4988-9c5d-472b789825fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)C(=O)OC)CC(=O)OC
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C(=O)OC)CC(=O)OC
• InChI: InChI=1S/C24H36O16/c1-4-9-10(5-14(26)34-2)11(21(33)35-3)7-36-22(9)40-24-20(32)18(30)16(28)13(39-24)8-37-23-19(31)17(29)15(27)12(6-25)38-23/h4,7,10,12-13,15-20,22-25,27-32H,5-6,8H2,1-3H3/b9-4+/t10-,12+,13+,15+,16+,17-,18-,19+,20+,22?,23+,24-/m0/s1
• InChI Key: KIYJRYWOZVDCRC-GLYOJDOWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₁₆
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.20033506 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: -3.80

Synonyms

• CHEMBL1086876
• CHEBI:197410
• methyl (4S,5E)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate

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	96.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.67%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.80%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.37%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.63%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.62%	95.83%
CHEMBL2581	P07339	Cathepsin D	82.38%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.66%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.45%	96.90%
CHEMBL5028	O14672	ADAM10	80.08%	97.50%

Plants that contains it

• Fraxinus excelsior

Cross-Links

• PubChem: 46881041
• LOTUS: LTS0113807
• wikiData: Q105141733