(3aR,5S,7aR)-5-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2-benzofuran-1-one
| Internal ID | ca79e321-1f7e-4c2d-b2cd-3acfe7f25ea9 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (3aR,5S,7aR)-5-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O2/c1-12(14-7-6-10-18(14,2)3)15-9-8-13-16(19(15,4)5)11-21-17(13)20/h13,15-16H,6-11H2,1-5H3/b14-12-/t13-,15-,16-/m1/s1 |
| InChI Key | AFVRXSWEFLLPCS-ANDVYUEHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O2 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of (3aR,5S,7aR)-5-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2-benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d27b84d0-855c-11ee-998c-53b08b7838dc.jpg "2D Structure of (3aR,5S,7aR)-5-[(1Z)-1-(2,2-dimethylcyclopentylidene)ethyl]-4,4-dimethyl-3,3a,5,6,7,7a-hexahydro-2-benzofuran-1-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.68% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.44% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.19% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.14% | 96.77% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.79% | 80.96% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.82% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.23% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.39% | 89.05% |
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 | 23426143 |
| LOTUS | LTS0224556 |
| wikiData | Q104911586 |