[(1S,5R,6R)-5-[[(1R,3aR,7R,7aS)-7-hydroxy-3a,7-dimethyl-3-oxo-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]methyl]-7-methylidene-4-oxo-6-bicyclo[3.2.1]oct-2-enyl] acetate
| Internal ID | d38f6a19-18ea-4f16-833c-69617c424ea0 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | [(1S,5R,6R)-5-[[(1R,3aR,7R,7aS)-7-hydroxy-3a,7-dimethyl-3-oxo-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]methyl]-7-methylidene-4-oxo-6-bicyclo[3.2.1]oct-2-enyl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2CC1(C(=O)C=C2)CC3C4C(CCCC4(C)O)(C(=O)O3)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]1(C(=O)C=C2)C[C@@H]3[C@@H]4[C@@](CCC[C@@]4(C)O)(C(=O)O3)C |
| InChI | InChI=1S/C22H28O6/c1-12-14-6-7-16(24)22(10-14,18(12)27-13(2)23)11-15-17-20(3,19(25)28-15)8-5-9-21(17,4)26/h6-7,14-15,17-18,26H,1,5,8-11H2,2-4H3/t14-,15-,17-,18-,20-,21-,22+/m1/s1 |
| InChI Key | OJXJQFQBGRICDT-WQYUKGOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,5R,6R)-5-[[(1R,3aR,7R,7aS)-7-hydroxy-3a,7-dimethyl-3-oxo-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]methyl]-7-methylidene-4-oxo-6-bicyclo[3.2.1]oct-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6483f270-87e6-11ee-9d68-29b85a8a9cc1.jpg "2D Structure of [(1S,5R,6R)-5-[[(1R,3aR,7R,7aS)-7-hydroxy-3a,7-dimethyl-3-oxo-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]methyl]-7-methylidene-4-oxo-6-bicyclo[3.2.1]oct-2-enyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.79% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.96% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.12% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.85% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.21% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.97% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.75% | 82.69% |
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.
| Euchresta formosana |
| Sophora chrysophylla |
| Sophora davidii |
| Sophora tonkinensis |
| Wedelia regis |
| PubChem | 162904392 |
| LOTUS | LTS0055423 |
| wikiData | Q105382430 |