Demethyloleuropein
| Internal ID | 47d21c0b-a0d1-4e20-8c99-2941b69d27a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (4S,5E,6S)-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-carboxylic acid |
| SMILES (Canonical) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)OCCC3=CC(=C(C=C3)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)O)CC(=O)OCCC3=CC(=C(C=C3)O)O |
| InChI | InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1 |
| InChI Key | HKVGJQVJNQRJPO-VTDDDATNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H30O13 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -0.80 |
| Oleoeuropein acid |
| Demethyloleoeuropein |
| Demethyloleoeuropeine |
| 52077-55-1 |
| (4S,5E,6S)-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-carboxylic acid |
| (2S-(2alpha,3E,4beta))-2-(3,4-Dihydroxyphenyl)ethyl 5-carboxy-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-acetate |
| 2H-Pyran-4-acetic acid, 5-carboxy-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S-(2alpha,3E,4beta))- |
| SCHEMBL569830 |
| CHEBI:180799 |
| DTXSID301315942 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.62% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.71% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.77% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.61% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.50% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 91.12% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.99% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.43% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.60% | 80.78% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.48% | 95.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.06% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.05% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.27% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Jasminum grandiflorum |
| Olea europaea |
| Syringa vulgaris |
| PubChem | 6450302 |
| LOTUS | LTS0210718 |
| wikiData | Q105029988 |