(Z)-methyl 4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: d5ddd15e-8d8a-454a-b49d-4c030cb753c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-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)OCCC3=CC(=C(C=C3)O)O
• SMILES (Isomeric): CC=C1C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/t14?,18-,20-,21+,22-,24?,25+/m1/s1
• InChI Key: RFWGABANNQMHMZ-DAYOUXAKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₁₃
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.18429107 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -0.40

Synonyms

• (Z)-methyl 4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3,4-dihydro-2H-pyran-5-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.54%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.02%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.11%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.79%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.54%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.70%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.05%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.87%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.14%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.12%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.37%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.07%	94.00%
CHEMBL3194	P02766	Transthyretin	80.20%	90.71%

Plants that contains it

• Fraxinus americana
• Fraxinus angustifolia
• Fraxinus angustifolia subsp. oxycarpa
• Fraxinus chinensis
• Fraxinus chinensis subsp. rhynchophylla
• Fraxinus excelsior
• Fraxinus insularis
• Fraxinus ornus
• Jasminum grandiflorum
• Jasminum officinale
• Jasminum polyanthum
• Ligustrum lucidum
• Ligustrum obtusifolium
• Ligustrum vulgare
• Olea europaea
• Osmanthus fragrans
• Osmanthus heterophyllus
• Syringa pubescens subsp. patula
• Syringa reticulata subsp. amurensis
• Syringa vulgaris

Cross-Links

• PubChem: 134688908
• LOTUS: LTS0106016
• wikiData: Q104252921