(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-methoxycyclohexane-1-carboxylic acid
| Internal ID | c976fa15-f37b-422b-a917-d8329149f087 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-methoxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | COC1C(CC(CC1OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| SMILES (Isomeric) | CO[C@@H]1[C@@H](C[C@](C[C@H]1OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| InChI | InChI=1S/C17H20O9/c1-25-15-12(20)7-17(24,16(22)23)8-13(15)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,24H,7-8H2,1H3,(H,22,23)/t12-,13-,15-,17+/m1/s1 |
| InChI Key | UNKKGHCVDPNINL-SMKXDYDZSA-N |
| Popularity | 0 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 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-methoxycyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/52806110-81af-11ee-bacb-b3bab665e742.jpg "2D Structure of (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-methoxycyclohexane-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 | 99.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.98% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.87% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.64% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.42% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.08% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.71% | 94.08% |
| CHEMBL3194 | P02766 | Transthyretin | 88.53% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.43% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.47% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.48% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.46% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.40% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.35% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.39% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.04% | 96.95% |
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.
| Viburnum dilatatum |
| PubChem | 162941326 |
| LOTUS | LTS0186226 |
| wikiData | Q105276020 |