Butyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
| Internal ID | 1704ce4e-46ca-4722-92d2-3ca3702ac6cb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | butyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate |
| SMILES (Canonical) | CCCCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| SMILES (Isomeric) | CCCCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| InChI | InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3 |
| InChI Key | VNLREARKISTOAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O9 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of Butyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/butyl-3-3-34-dihydroxyphenylprop-2-enoyloxy-145-trihydroxycyclohexane-1-carboxylate.jpg "2D Structure of Butyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate")
| 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 | 99.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.16% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.06% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.82% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.61% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.33% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.21% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.31% | 80.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.22% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.70% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 82.70% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.63% | 96.95% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.30% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.26% | 91.03% |
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.
| Flacourtia inermis |
| Hypericum sikokumontanum |
| Isertia haenkeana |
| Spondias mombin |
| PubChem | 78384630 |
| LOTUS | LTS0104460 |
| wikiData | Q105289731 |