3,5-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methoxy-2-oxoacetyl)oxycyclohexane-1-carboxylic acid
| Internal ID | 0d67b98d-e2d7-4baa-b0ed-0beb7a467e60 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methoxy-2-oxoacetyl)oxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | COC(=O)C(=O)OC1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)C(=O)O |
| SMILES (Isomeric) | COC(=O)C(=O)OC1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)C(=O)O |
| InChI | InChI=1S/C28H26O15/c1-40-25(36)26(37)43-28(27(38)39)12-20(41-22(33)8-4-14-2-6-16(29)18(31)10-14)24(35)21(13-28)42-23(34)9-5-15-3-7-17(30)19(32)11-15/h2-11,20-21,24,29-32,35H,12-13H2,1H3,(H,38,39) |
| InChI Key | FDCWKQRNKFBQAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26O15 |
| Molecular Weight | 602.50 g/mol |
| Exact Mass | 602.12717012 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 3,5-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methoxy-2-oxoacetyl)oxycyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9141b850-85ce-11ee-988f-917c8b01162f.jpg "2D Structure of 3,5-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxy-1-(2-methoxy-2-oxoacetyl)oxycyclohexane-1-carboxylic acid")
| 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 | 99.69% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.65% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.63% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.67% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.73% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.21% | 90.71% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.17% | 94.97% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.81% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.51% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.46% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.01% | 98.95% |
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.
| Arnica montana |
| PubChem | 78411838 |
| LOTUS | LTS0134243 |
| wikiData | Q104993520 |