[(4R,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4,6,7,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (2S)-2-methylbutanoate
| Internal ID | be7e42e7-8cd1-4a14-8ffa-f35098417f86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4R,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4,6,7,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-14-8-7-9-19(4,22)20(14,17)5/h8,11-12,17,22H,6-7,9-10H2,1-5H3/t12-,17+,19-,20+/m0/s1 |
| InChI Key | MJGCVTXRSBGNOQ-PBDPQADMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(4R,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4,6,7,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/298113d0-85c3-11ee-b9df-b94fe2ac4899.jpg "2D Structure of [(4R,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4,6,7,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (2S)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.72% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.79% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.74% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.99% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.56% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.02% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.68% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.26% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.20% | 96.61% |
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.
| Senecio elegans |
| PubChem | 162897119 |
| LOTUS | LTS0096230 |
| wikiData | Q105165402 |