[(2S,3S,5R)-4-(acetoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetoxy-6-(acetoxymethyl)-4-hydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydrofuran-2-yl]methyl (E)-3-phenylprop-2-enoate
| Internal ID | 21cdddf8-23e0-4c9c-8cb2-62b2000356d1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(2S,3S,5R)-4-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)(COC(=O)C)OC(=O)C=CC4=CC=CC=C4)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2C([C@H]([C@@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)(COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C38H42O17/c1-22(39)47-19-28-33(50-24(3)41)32(45)34(51-25(4)42)36(52-28)54-37-38(21-49-23(2)40,55-31(44)18-16-27-13-9-6-10-14-27)35(46)29(53-37)20-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29+,32+,33-,34-,35+,36-,37-,38?/m1/s1 |
| InChI Key | BWKPDQKMMAXXTQ-CFUVFVSPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H42O17 |
| Molecular Weight | 770.70 g/mol |
| Exact Mass | 770.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5R)-4-(acetoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetoxy-6-(acetoxymethyl)-4-hydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydrofuran-2-yl]methyl (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/903368a0-8733-11ee-8d1b-d5f70981cf7c.jpg "2D Structure of [(2S,3S,5R)-4-(acetoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetoxy-6-(acetoxymethyl)-4-hydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydrofuran-2-yl]methyl (E)-3-phenylprop-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 | 97.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.39% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.43% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.69% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.58% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 87.31% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.09% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.59% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.46% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.68% | 94.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.76% | 89.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.77% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.46% | 95.50% |
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.
| Phyllanthus niruri |
| PubChem | 6476125 |
| LOTUS | LTS0061895 |
| wikiData | Q105101684 |