5-O-Caffeoylquinic acid methyl ester
| Internal ID | 9b0b318a-3fe8-4774-bdf8-ab8ae6437607 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | methyl (3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
| InChI | InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17?/m1/s1 |
| InChI Key | MZNIJRAPCCELQX-MHYYFZQMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O9 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.10 |
| 5-O-Caffeoylquinic acid methyl ester |
| 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 | 96.16% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.05% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.10% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.95% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.17% | 85.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.42% | 91.49% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.97% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.46% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.40% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.76% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.03% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.85% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL3194 | P02766 | Transthyretin | 82.47% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.32% | 98.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.95% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.16% | 91.19% |
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.
| Aster himalaicus |
| Chimarrhis turbinata |
| Dittrichia viscosa |
| Hypericum japonicum |
| Schistostephium crataegifolium |
| Stevia achalensis |
| PubChem | 54585255 |
| LOTUS | LTS0242466 |
| wikiData | Q105174349 |