methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-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

Details

• Internal ID: 278f7df8-44ba-486f-9dc4-253dc184c7e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-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)OCCC4=CC=C(C=C4)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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C(=O)OC)CC(=O)OCCC4=CC=C(C=C4)O
• InChI: InChI=1S/C31H42O17/c1-3-16-17(10-21(34)43-9-8-14-4-6-15(33)7-5-14)18(28(41)42-2)12-44-29(16)48-31-27(40)25(38)23(36)20(47-31)13-45-30-26(39)24(37)22(35)19(11-32)46-30/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
• InChI Key: FVQYDVAAZIXQID-DTYPFZMBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₇
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.24219987 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: -2.20

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	97.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.80%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.67%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.04%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.83%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.73%	95.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.92%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.61%	97.79%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.48%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.23%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.50%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.50%	94.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.40%	94.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.58%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.43%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.12%	95.83%

Plants that contains it

• Fraxinus excelsior

Cross-Links

• PubChem: 44627603
• LOTUS: LTS0157038
• wikiData: Q105002711