[2-(3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl)-4-hydroxybut-2-enyl] acetate
| Internal ID | 51844096-52f6-400c-b6b7-49b61f85ad00 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [2-(3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl)-4-hydroxybut-2-enyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(=CCO)C1CC2C3(CCCC(C3CCC2(O1)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)OCC(=CCO)C1CC2C3(CCCC(C3CCC2(O1)C)(C)C)C |
| InChI | InChI=1S/C22H36O4/c1-15(24)25-14-16(8-12-23)17-13-19-21(4)10-6-9-20(2,3)18(21)7-11-22(19,5)26-17/h8,17-19,23H,6-7,9-14H2,1-5H3 |
| InChI Key | FGEVYIKISBOJQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [2-(3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl)-4-hydroxybut-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eb95e580-858d-11ee-9306-7101afc05bec.jpg "2D Structure of [2-(3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl)-4-hydroxybut-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 | 97.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.25% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.94% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.12% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.58% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.25% | 91.24% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.21% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.07% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.01% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.67% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.27% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.34% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.05% | 94.33% |
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.
| Echinacea purpurea |
| Lindheimera texana |
| PubChem | 162944194 |
| LOTUS | LTS0226548 |
| wikiData | Q104994860 |