[(1R,3S)-3-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate
| Internal ID | 988a5072-0455-4790-9ced-a4ba50ca9b23 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | [(1R,3S)-3-[2-(5,8-dioxonaphthalen-2-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)C=CC3=O)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@@H]1CCC(=C)[C@@H](C1(C)C)CCC2=CC3=C(C=C2)C(=O)C=CC3=O)C |
| InChI | InChI=1S/C26H30O4/c1-16(2)14-25(29)30-24-13-6-17(3)21(26(24,4)5)10-8-18-7-9-19-20(15-18)23(28)12-11-22(19)27/h7,9,11-12,14-15,21,24H,3,6,8,10,13H2,1-2,4-5H3/t21-,24+/m0/s1 |
| InChI Key | XQUJLLLKUWQRDJ-XUZZJYLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O4 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3S)-3-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/37b39e60-8743-11ee-91d2-f9e3f77b4f9f.jpg "2D Structure of [(1R,3S)-3-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.06% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.69% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.59% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.32% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.62% | 91.49% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.69% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.36% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.44% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.00% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.61% | 97.09% |
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 polycephala |
| PubChem | 24905550 |
| LOTUS | LTS0075085 |
| wikiData | Q105340058 |