(4,5-dihydroxy-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate
| Internal ID | 1c9eca9f-68f7-40b6-b689-44fb074d1906 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (4,5-dihydroxy-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25NO8/c1-21(11-31-19(26)12-4-6-13(7-5-12)23(28)29)8-3-9-22(2)14-10-30-20(27)15(14)16(24)17(25)18(21)22/h4-7,16-18,24-25H,3,8-11H2,1-2H3 |
| InChI Key | FUQHSLBVVLYMCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO8 |
| Molecular Weight | 431.40 g/mol |
| Exact Mass | 431.15801676 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (4,5-dihydroxy-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3e0581c0-877c-11ee-9f42-812f8a8b0a6c.jpg "2D Structure of (4,5-dihydroxy-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-6-yl)methyl 4-nitrobenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.44% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 97.26% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.54% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.87% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.23% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.79% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.49% | 91.24% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.82% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.11% | 92.88% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.31% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.21% | 99.23% |
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.
| There are no matching plants. |
| PubChem | 85448008 |
| LOTUS | LTS0054955 |
| wikiData | Q104166795 |