[3-Acetyloxy-5-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | c1b93bd7-a5e4-4165-aeb7-a4ea4f840fdd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [3-acetyloxy-5-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-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)OC(=O)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)OC(=O)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C31H38O18/c1-15(32)41-12-22-26(44-17(3)34)28(46-19(5)36)25(39)30(47-22)49-31(14-43-16(2)33)29(40)27(45-18(4)35)23(48-31)13-42-24(38)11-8-20-6-9-21(37)10-7-20/h6-11,22-23,25-30,37,39-40H,12-14H2,1-5H3 |
| InChI Key | ZOUZJMBDRBNYLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O18 |
| Molecular Weight | 698.60 g/mol |
| Exact Mass | 698.20581436 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/641f19f0-865a-11ee-86b5-0560dbc6b3ae.jpg "2D Structure of [3-Acetyloxy-5-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-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 | 98.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.81% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.39% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.00% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.97% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.26% | 95.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.17% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.68% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.28% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.50% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.07% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.80% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.38% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.52% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.11% | 97.28% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.48% | 85.00% |
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.
| Prunus mume |
| PubChem | 73809288 |
| LOTUS | LTS0031429 |
| wikiData | Q105380730 |