[(4R,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (3R)-3-methylpentanoate
| Internal ID | 1a91065f-d64a-4a4d-ba4a-b071fcc0ba31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4R,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (3R)-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-6-12(2)10-16(22)25-20-17-13(3)11-24-19(17)18(23)15-9-7-8-14(4)21(15,20)5/h11-12,14-15,20H,6-10H2,1-5H3/t12-,14+,15+,20+,21-/m1/s1 |
| InChI Key | HVFSYEGBXBJANJ-JDXVSLFMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [(4R,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (3R)-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/edfda160-85fd-11ee-be7d-3dcb85fd266e.jpg "2D Structure of [(4R,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (3R)-3-methylpentanoate")
| 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 | 96.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.88% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.42% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.20% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.78% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.68% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.61% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.92% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.91% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.30% | 93.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.39% | 95.34% |
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 praecox |
| PubChem | 163080195 |
| LOTUS | LTS0081071 |
| wikiData | Q105034233 |