[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylene-cyclohexyl] 3-methylbut-2-enoate
| Internal ID | 39565c55-8dc1-41c2-b0c2-74794cb260cb |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1CCC(=C)C(C1(C)C)CCC2=CC3=C(C=C2)C(=O)C4C(C3=O)O4)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@H]1CCC(=C)C(C1(C)C)CCC2=CC3=C(C=C2)C(=O)C4C(C3=O)O4)C |
| InChI | InChI=1S/C26H30O5/c1-14(2)12-21(27)30-20-11-6-15(3)19(26(20,4)5)10-8-16-7-9-17-18(13-16)23(29)25-24(31-25)22(17)28/h7,9,12-13,19-20,24-25H,3,6,8,10-11H2,1-2,4-5H3/t19?,20-,24?,25?/m0/s1 |
| InChI Key | BITOGWCSDFTKCY-PJZVPJHESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O5 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 5.30 |
| [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylene-cyclohexyl] 3-methylbut-2-enoate |
![2D Structure of [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylene-cyclohexyl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7c6600b0-8627-11ee-a6df-d5adef5c8ef3.jpg "2D Structure of [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylene-cyclohexyl] 3-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.04% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.41% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.99% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.85% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.93% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.39% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.90% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.02% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.83% | 97.05% |
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.
| Varronia linnaei |
| PubChem | 15958471 |
| LOTUS | LTS0124246 |
| wikiData | Q104936773 |