(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
| Internal ID | 85d682b8-5991-48f3-8314-4ae2972d322b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | (1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)CC(=O)O |
| SMILES (Isomeric) | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)CC(=O)O |
| InChI | InChI=1S/C19H20O12/c20-10-3-1-9(5-11(10)21)2-4-15(24)30-12-7-19(29,18(27)28)8-13(17(12)26)31-16(25)6-14(22)23/h1-5,12-13,17,20-21,26,29H,6-8H2,(H,22,23)(H,27,28)/t12-,13-,17+,19-/m1/s1 |
| InChI Key | RAENWJBLJWGEGB-XBDAZTQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O12 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5158bd10-85e7-11ee-968f-65f17e5630fd.jpg "2D Structure of (1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-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% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.93% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.17% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.83% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.72% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 85.08% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.79% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.53% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.16% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.99% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.87% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.20% | 91.49% |
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.
| Solanum melongena |
| PubChem | 163038885 |
| LOTUS | LTS0227126 |
| wikiData | Q105232562 |