methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(3-methylbutanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
| Internal ID | 9686cacd-7682-40a6-9e7b-3befab32df2c |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(3-methylbutanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H40N2O10/c1-21(2)18-28(40)38-27-12-9-17-39(27)35(42)30-31(22-10-7-6-8-11-22)37(36(43)46-5,23-13-15-24(44-3)16-14-23)49-25-19-26-33(48-20-47-26)34(45-4)29(25)32(30)41/h6-8,10-11,13-16,19,21,27,30-31H,9,12,17-18,20H2,1-5H3,(H,38,40)/t27-,30-,31-,37+/m1/s1 |
| InChI Key | QURVJWZVCDNWBC-RJOONWIBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H40N2O10 |
| Molecular Weight | 672.70 g/mol |
| Exact Mass | 672.26829548 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(3-methylbutanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7793d0e0-8716-11ee-8c9d-f33f75777ffd.jpg "2D Structure of methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(3-methylbutanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate")
| 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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.17% | 90.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.56% | 96.76% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.31% | 96.77% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 93.86% | 98.44% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.77% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.58% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.31% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.23% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.17% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.92% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 88.42% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.42% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.96% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.53% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.96% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.77% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.51% | 93.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.20% | 99.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.14% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.49% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.62% | 95.93% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.99% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.91% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.61% | 95.17% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.60% | 96.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.60% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 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.
| Aglaia edulis |
| PubChem | 11592754 |
| LOTUS | LTS0106008 |
| wikiData | Q105228393 |