Bis[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
| Internal ID | 58431f55-c6d8-4828-be71-8d97b148c3da |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | bis[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC(COC(=O)C2C(C(C2C3=CC=C(C=C3)O)C(=O)OCC(COC(=O)C=CC4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C=CC(=O)OCC(COC(=O)C2C(C(C2C3=CC=C(C=C3)O)C(=O)OCC(COC(=O)C=CC4=CC=C(C=C4)O)O)C5=CC=C(C=C5)O)O)O |
| InChI | InChI=1S/C42H40O14/c43-29-11-1-25(2-12-29)5-19-35(49)53-21-33(47)23-55-41(51)39-37(27-7-15-31(45)16-8-27)40(38(39)28-9-17-32(46)18-10-28)42(52)56-24-34(48)22-54-36(50)20-6-26-3-13-30(44)14-4-26/h1-20,33-34,37-40,43-48H,21-24H2 |
| InChI Key | OVNMUAZKKIXMSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H40O14 |
| Molecular Weight | 768.80 g/mol |
| Exact Mass | 768.24180595 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of Bis[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5e99c360-83bf-11ee-8039-a11643b68530.jpg "2D Structure of Bis[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate")
| 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 | 95.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.41% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.90% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.36% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 87.91% | 90.71% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.90% | 91.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.44% | 91.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.94% | 97.21% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.55% | 98.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.30% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.90% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162849579 |
| LOTUS | LTS0021089 |
| wikiData | Q105200884 |