3-O-caffeoyl-1-methylquinic acid
| Internal ID | 9adca67d-3ce9-44ad-9d03-230f8d114b81 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | COC1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)C(=O)O |
| SMILES (Isomeric) | CO[C@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)C(=O)O |
| InChI | InChI=1S/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3+/t12-,13-,15-,17+/m1/s1 |
| InChI Key | NRRBIAVXVIGMKC-AWOKGZDASA-N |
| Popularity | 3 references 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 |
| (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid |
| SCHEMBL7929293 |
| 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 | 99.49% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.77% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.13% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.79% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.55% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.15% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.86% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.90% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.56% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.37% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.58% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.78% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.46% | 97.09% |
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.
| Phyllostachys edulis |
| PubChem | 70231239 |
| LOTUS | LTS0158160 |
| wikiData | Q105184780 |