1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
| Internal ID | 2d0126f5-ced6-43c0-890a-4cfe9a8d01eb |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | CC=C(C)C1=C2C(=C(C(=C1Cl)OC)C)OC(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)C |
| SMILES (Isomeric) | C/C=C(/C)\C1=C2C(=C(C(=C1Cl)OC)C)OC(=O)C3=C(C(=C(C(=C3O2)Cl)O)Cl)C |
| InChI | InChI=1S/C20H17Cl3O5/c1-6-7(2)10-13(22)16(26-5)9(4)17-19(10)27-18-11(20(25)28-17)8(3)12(21)15(24)14(18)23/h6,24H,1-5H3/b7-6- |
| InChI Key | FSINAZMQWFDQSD-SREVYHEPSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H17Cl3O5 |
| Molecular Weight | 443.70 g/mol |
| Exact Mass | 442.014157 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 6.80 |
| 1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
![2D Structure of 1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/93f10610-852a-11ee-a7b0-fdd17009bc9f.jpg "2D Structure of 1-[(Z)-but-2-en-2-yl]-2,8,10-trichloro-9-hydroxy-3-methoxy-4,7-dimethylbenzo[b][1,4]benzodioxepin-6-one")
| 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 | 98.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.15% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.91% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.53% | 98.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.04% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.00% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.91% | 89.34% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.42% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.40% | 89.00% |
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.
| Cryptomeria japonica |
| Peltodon longipes |
| PubChem | 20056614 |
| LOTUS | LTS0106404 |
| wikiData | Q105031477 |