[(4S,4aR,5R,8aR)-5-hydroxy-3,4a,5-trimethyl-9-oxo-6,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 1cfefea0-2738-4bd1-9185-19ef5d287a3a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5R,8aR)-5-hydroxy-3,4a,5-trimethyl-9-oxo-6,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=C(C(=O)C3C1(C(CCC3)(C)O)C)OC=C2C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)[C@H]3[C@]1([C@](CCC3)(C)O)C)OC=C2C |
| InChI | InChI=1S/C20H26O5/c1-6-11(2)18(22)25-17-14-12(3)10-24-16(14)15(21)13-8-7-9-19(4,23)20(13,17)5/h6,10,13,17,23H,7-9H2,1-5H3/b11-6-/t13-,17+,19+,20+/m0/s1 |
| InChI Key | KGZOYCGNWWQQRH-JCZFAVSSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5R,8aR)-5-hydroxy-3,4a,5-trimethyl-9-oxo-6,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/85412fb0-85ce-11ee-900c-e9d17e89497a.jpg "2D Structure of [(4S,4aR,5R,8aR)-5-hydroxy-3,4a,5-trimethyl-9-oxo-6,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-4-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 | 97.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.86% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.16% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.14% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.14% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.22% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.33% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.24% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.07% | 91.07% |
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 | 163189803 |
| LOTUS | LTS0072884 |
| wikiData | Q105141060 |