Chlorogenic Acid
| Internal ID | aaf46a9e-611d-4a2a-a03a-24936f4dab49 |
| 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-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 |
| InChI Key | CWVRJTMFETXNAD-JUHZACGLSA-N |
| Popularity | 10,308 references in papers |
| Molecular Formula | C16H18O9 |
| Molecular Weight | 354.31 g/mol |
| Exact Mass | 354.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -0.40 |
| 327-97-9 |
| 3-O-Caffeoylquinic acid |
| Heriguard |
| Chlorogenate |
| 3-(3,4-Dihydroxycinnamoyl)quinic acid |
| 3-Caffeoylquinic acid |
| Hlorogenic acid |
| trans-Chlorogenic acid |
| CP chlorogenic acid |
| Caffeoyl quinic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5983 | O60218 | Aldo-keto reductase family 1 member B10 |
7900 nM |
IC50 |
PMID: 22236472
|
| CHEMBL1900 | P15121 | Aldose reductase |
1800 nM 300 nM 300 nM |
IC50 IC50 IC50 |
PMID: 22261024
via Super-PRED PMID: 22236472 |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.68% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.33% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.84% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.80% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.83% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.33% | 96.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.18% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.66% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.14% | 94.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.78% | 85.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.47% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.05% | 99.15% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.95% | 94.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.72% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 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.
| PubChem | 1794427 |
| NPASS | NPC302857 |
| ChEMBL | CHEMBL284616 |
| LOTUS | LTS0226495 |
| wikiData | Q421964 |