[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
| Internal ID | 145788d2-a71e-4e3c-97c3-ddc6ef64bd8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CCCC2C1(C(C3=C(C2=O)OC=C3C)OC(=O)CC(C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)CC(C)C)C |
| InChI | InChI=1S/C20H28O4/c1-11(2)9-15(21)24-19-16-12(3)10-23-18(16)17(22)14-8-6-7-13(4)20(14,19)5/h10-11,13-14,19H,6-9H2,1-5H3/t13-,14-,19+,20+/m0/s1 |
| InChI Key | XPYNVQSTCNQPNQ-AFHBHXEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3f857ed0-8630-11ee-a6a4-75e5eebfd76f.jpg "2D Structure of [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 3-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.80% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.92% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.47% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.89% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.89% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.30% | 90.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.08% | 90.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.76% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.77% | 99.23% |
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.
| Pittocaulon velatum |
| Senecio macrotis |
| Senecio umbellatus |
| PubChem | 15627964 |
| LOTUS | LTS0184279 |
| wikiData | Q105339113 |