[3,4,5-Trihydroxy-6-[2-(hydroxymethyl)-4-oxopyran-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 9278fea7-d658-4579-8128-2645e0c3b794 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [3,4,5-trihydroxy-6-[2-(hydroxymethyl)-4-oxopyran-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC=CC3=O)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC=CC3=O)CO)O)O)O)O |
| InChI | InChI=1S/C21H22O11/c22-9-14-20(13(24)7-8-29-14)32-21-19(28)18(27)17(26)15(31-21)10-30-16(25)6-3-11-1-4-12(23)5-2-11/h1-8,15,17-19,21-23,26-28H,9-10H2 |
| InChI Key | HJTZOKVCUKCLJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O11 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[2-(hydroxymethyl)-4-oxopyran-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b6a98f70-872c-11ee-9871-bb8a21ef5b41.jpg "2D Structure of [3,4,5-Trihydroxy-6-[2-(hydroxymethyl)-4-oxopyran-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 97.88% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.94% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.04% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.57% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.26% | 91.49% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.12% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.53% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.95% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 85.97% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.60% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.69% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
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.
| Helianthus angustifolius |
| Helianthus tuberosus |
| PubChem | 163010254 |
| LOTUS | LTS0178219 |
| wikiData | Q104993637 |