[(4aR,5S,8R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 17a9d79d-6bf3-4ff4-8ab9-6f174a4cb01b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4aR,5S,8R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC(C2(C1CC3=C(C2)C(=CO3)C)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1CC3=C(C2)C(=CO3)C)C)C |
| InChI | InChI=1S/C20H28O3/c1-6-12(2)19(21)23-17-8-7-14(4)20(5)10-15-13(3)11-22-18(15)9-16(17)20/h6,11,14,16-17H,7-10H2,1-5H3/b12-6-/t14-,16-,17+,20+/m0/s1 |
| InChI Key | GKUVHZNURNJUHA-WTYIVBPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(4aR,5S,8R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/478db8a0-8646-11ee-a704-7fb40cb2fae9.jpg "2D Structure of [(4aR,5S,8R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-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 | 97.23% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.35% | 93.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.13% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.69% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.37% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
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.
| Ligularia subspicata |
| Parasenecio petasitoides |
| PubChem | 101437950 |
| LOTUS | LTS0067336 |
| wikiData | Q105010366 |