[5-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 38c6eb60-8610-487b-8491-5b5705746e67 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [5-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)OC(=O)C=CC4=CC=C(C=C4)O)CO)O)O)O |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)OC(=O)C=CC4=CC=C(C=C4)O)CO)O)O)O |
| InChI | InChI=1S/C32H36O16/c1-17(34)43-14-22-26(39)28(41)29(42)31(45-22)48-32(16-33)30(46-25(38)13-7-19-4-10-21(36)11-5-19)27(40)23(47-32)15-44-24(37)12-6-18-2-8-20(35)9-3-18/h2-13,22-23,26-31,33,35-36,39-42H,14-16H2,1H3 |
| InChI Key | XWPYLMJVXBTESZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O16 |
| Molecular Weight | 676.60 g/mol |
| Exact Mass | 676.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [5-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/53489f00-85bd-11ee-8838-07f6ed3adb84.jpg "2D Structure of [5-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxolan-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 | 98.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.80% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.61% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.78% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.76% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.40% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.28% | 89.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.02% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.19% | 95.93% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.03% | 93.10% |
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.
| Canna indica |
| PubChem | 73803973 |
| LOTUS | LTS0198876 |
| wikiData | Q105343709 |