[(3aR,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate
| Internal ID | f5367359-4994-4429-9adc-0b926d8146a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O5/c1-9(2)17(21)23-14-7-16(20)19(5)8-15-12(6-13(19)11(14)4)10(3)18(22)24-15/h9,12-16,20H,3-4,6-8H2,1-2,5H3/t12-,13?,14-,15-,16+,19-/m1/s1 |
| InChI Key | DEXDLEUFCATLMY-QBWZPAKKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O5 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(3aR,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9270fae0-8663-11ee-bb0e-4d4a53db6ed1.jpg "2D Structure of [(3aR,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.01% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.53% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.10% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.80% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.45% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.30% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.12% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
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.
| There are no matching plants. |
| PubChem | 163051644 |
| LOTUS | LTS0072756 |
| wikiData | Q104977618 |