Oleuropeinic acid

Details

• Internal ID: 21709dbb-de86-4ca0-9e4d-bd41a7de27d6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2E)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid
• InChI: InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)/b13-7+/t12?,17-,20-,21+,22-,24?,25+/m1/s1
• InChI Key: XJDJODWHDUVAGF-HITGIGKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₁₅
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.15847025 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: -1.50

Synonyms

• 96382-90-0
• (E)-2-((2S,4S)-4-(2-(3,4-Dihydroxyphenethoxy)-2-oxoethyl)-5-(methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-pyran-3(4H)-ylidene)acetic acid
• orb1309302
• HY-N6875
• C25H30O15
• MFCD24849398
• EBC-617359
• MS-30303
• CS-0100463
• E87121
• (2E)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-ylidene]acetic acid
• (2E)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid
• 2-[(3E)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-3-ylidene]acetic acid

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	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.42%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.07%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.65%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.92%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.90%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.40%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.26%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.15%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.20%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL3194	P02766	Transthyretin	82.31%	90.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.92%	97.53%

Plants that contains it

• Ligustrum japonicum

Cross-Links

• PubChem: 146014677
• LOTUS: LTS0080540
• wikiData: Q105328882