[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate
| Internal ID | 2ac4cf63-0233-4a1f-8933-9a4c3be3efd9 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O10/c23-14-6-1-12(2-7-14)3-10-17(25)30-11-16-18(26)19(27)20(28)22(31-16)32-21(29)13-4-8-15(24)9-5-13/h1-10,16,18-20,22-24,26-28H,11H2/b10-3+/t16-,18-,19+,20-,22+/m1/s1 |
| InChI Key | APEWWGUQMHOMDD-UUEPMHOOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/35adefe0-8548-11ee-a7e1-e73321755268.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.97% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.63% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 94.49% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.51% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.19% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.17% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.42% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.30% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.82% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.09% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.19% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.17% | 95.93% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 80.35% | 93.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.05% | 94.00% |
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.
| Spiraea canescens |
| PubChem | 44514055 |
| LOTUS | LTS0080556 |
| wikiData | Q104888514 |