Methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylate
| Internal ID | 824ca089-c530-414e-a816-dad62d7ce3d9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O |
| InChI | InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3 |
| InChI Key | PKJBSZTYNDRXEQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H26O12 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 1.90 |
| FT-0776056 |
![2D Structure of Methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-34-bis3-34-dihydroxyphenylprop-2-enoyloxy-15-dihydroxycyclohexane-1-carboxylate.jpg "2D Structure of Methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-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 | 99.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.84% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.83% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.16% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.60% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.39% | 85.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.31% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.14% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.82% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.66% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.53% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.75% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.67% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.13% | 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.
| Antonia ovata |
| Aster indicus |
| Chrysanthemum morifolium |
| Petasites japonicus |
| Phagnalon rupestre |
| Scorzonera latifolia |
| Vitex quinata |
| PubChem | 460892 |
| LOTUS | LTS0093895 |
| wikiData | Q105210452 |