[(3aS,5R,5aR,6R,9R,9aR,9bS)-9-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate
| Internal ID | de91f90a-0815-4175-8807-6ee422ecd2f5 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(3aS,5R,5aR,6R,9R,9aR,9bS)-9-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O6/c1-21(12-23)9-8-17(24)22(2)15-11-27-20(26)14(15)10-16(18(21)22)28-19(25)13-6-4-3-5-7-13/h3-7,14-18,23-24H,8-12H2,1-2H3/t14-,15-,16+,17+,18+,21-,22-/m0/s1 |
| InChI Key | JFDJCTFKYXUXCK-KBUJZQQDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(3aS,5R,5aR,6R,9R,9aR,9bS)-9-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/abeee660-85cf-11ee-b42c-03d40570c4fd.jpg "2D Structure of [(3aS,5R,5aR,6R,9R,9aR,9bS)-9-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate")
| 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 | 95.55% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.90% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.71% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.31% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.63% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.32% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.45% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.38% | 93.04% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.37% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.29% | 97.25% |
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 | 162982076 |
| LOTUS | LTS0069029 |
| wikiData | Q105126631 |