[2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 6647b2f5-618b-4674-8abf-b4c34ae783a2 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O |
| SMILES (Isomeric) | C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O |
| InChI | InChI=1S/C25H28O11/c1-2-15-16-9-10-32-23(31)17(16)12-33-24(15)36-25-22(21(30)20(29)18(11-26)34-25)35-19(28)8-5-13-3-6-14(27)7-4-13/h2-8,12,15-16,18,20-22,24-27,29-30H,1,9-11H2 |
| InChI Key | GHVKFCZLAMJIEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O11 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/50652ba0-85a8-11ee-8630-371d53fc59ec.jpg "2D Structure of [2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 97.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.59% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.45% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.97% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.80% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.85% | 86.92% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.57% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.35% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.82% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.32% | 94.23% |
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.
| Gentiana olivieri |
| PubChem | 85173433 |
| LOTUS | LTS0190648 |
| wikiData | Q105008743 |