Methyl glucooleoside

Details

• Internal ID: ec0e32ef-c951-4fd6-b957-57941f8b79a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C23H34O16/c1-3-8-9(4-13(26)38-22-18(31)16(29)14(27)11(5-24)36-22)10(20(33)34-2)7-35-21(8)39-23-19(32)17(30)15(28)12(6-25)37-23/h3,7,9,11-12,14-19,21-25,27-32H,4-6H2,1-2H3/b8-3+/t9-,11+,12+,14+,15+,16-,17-,18+,19+,21-,22-,23-/m0/s1
• InChI Key: QYTFUUGRKFACBM-MHESFOKOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₁₆
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.18468499 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -3.80

Synonyms

• MEGxp0_000482
• ACon0_000903
• ACon1_000436
• AKOS040736260
• NCGC00169081-01
• NCGC00169081-02
• 115623-36-4
• NCGC00169081-02_C23H34O16_beta-D-Glucopyranose, 1-[2-[(2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetate]

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	96.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.44%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	90.15%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.59%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.92%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.05%	94.33%

Plants that contains it

• Fraxinus excelsior
• Syringa josikaea

Cross-Links

• PubChem: 23815303
• LOTUS: LTS0229437
• wikiData: Q105230539