3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
| Internal ID | 8c3831d3-d8b9-4821-93bb-3358f6cbdf3e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| SMILES (Isomeric) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| InChI | InChI=1S/C23H22O13/c24-12-3-1-10(5-13(12)25)2-4-18(29)35-17-9-23(34,22(32)33)8-16(28)20(17)36-21(31)11-6-14(26)19(30)15(27)7-11/h1-7,16-17,20,24-28,30,34H,8-9H2,(H,32,33) |
| InChI Key | JODSXMBDAMZIDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O13 |
| Molecular Weight | 506.40 g/mol |
| Exact Mass | 506.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9395a170-85ae-11ee-afa9-b94202157645.jpg "2D Structure of 3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)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 | 99.80% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.06% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 96.21% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.82% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.81% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.24% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.67% | 83.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.66% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.41% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.29% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.07% | 96.09% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.95% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.46% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.24% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.10% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.99% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.12% | 96.95% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.04% | 94.97% |
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.
| Manilkara zapota |
| PubChem | 85319506 |
| LOTUS | LTS0023967 |
| wikiData | Q105132278 |