methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate
| Internal ID | 47849dc4-b8b3-4bad-b2e5-4e2f706a32bd |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)/b24-17+/t31-,33-,34-,35-,37+,38-,41-,43+/m1/s1 |
| InChI Key | MGBXEJCVVOOFHS-JFYYQVSQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H52N2O15 |
| Molecular Weight | 836.90 g/mol |
| Exact Mass | 836.33676896 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/48864ff0-855e-11ee-b7d2-1f9efeb30fde.jpg "2D Structure of methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-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 | 99.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.00% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.17% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.03% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.54% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.31% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.18% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.21% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.33% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.43% | 91.07% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.40% | 85.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.41% | 91.19% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.27% | 89.44% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.75% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.17% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.73% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.63% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.89% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.83% | 97.50% |
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.
| Aglaia spectabilis |
| PubChem | 163188232 |
| LOTUS | LTS0040363 |
| wikiData | Q105163187 |