(3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-3-enoate
| Internal ID | 317fe20c-d347-415f-aa23-a854f6a3195f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-3-enoate |
| SMILES (Canonical) | CC1CCCC2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C=C)C |
| SMILES (Isomeric) | CC1CCCC2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C(C)C=C)C |
| InChI | InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,10-11,13-14,18H,1,7-9H2,2-5H3 |
| InChI Key | BTOWBGAONBSYQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-3-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/34a5-trimethyl-9-oxo-456788a-hexahydrobenzof1benzofuran-4-yl-2-methylbut-3-enoate.jpg "2D Structure of (3,4a,5-Trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-3-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 | 97.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.10% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.42% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.98% | 96.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.89% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.08% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.58% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.72% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.53% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.43% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.48% | 91.49% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.37% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.32% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.07% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.44% | 96.77% |
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.
| Roldana aschenborniana |
| PubChem | 14287044 |
| LOTUS | LTS0075343 |
| wikiData | Q104945783 |