[(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (2S)-2-methylbutanoate
| Internal ID | cd0212f4-e78e-4a65-97e7-1d9503a716d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2=C(C(=O)C3=CCCC(C13C)C)OC=C2C |
| SMILES (Isomeric) | CC[C@H](C)C(=O)O[C@H]1C2=C(C(=O)C3=CCC[C@@H]([C@@]13C)C)OC=C2C |
| 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/h9-11,13,18H,6-8H2,1-5H3/t11-,13-,18-,20+/m0/s1 |
| InChI Key | PUBUQGJOCRORHJ-TWSVYZDPSA-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 [(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/271ee400-869e-11ee-b44c-bbac562f4a8c.jpg "2D Structure of [(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.12% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.78% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.86% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.43% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.09% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.23% | 92.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.63% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.95% | 96.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.77% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.00% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.63% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.16% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.68% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.49% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.30% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
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.
| Packera bellidifolia |
| PubChem | 162894485 |
| LOTUS | LTS0090651 |
| wikiData | Q103813566 |