(4aS,5R,8aS,9aS)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione
| Internal ID | 2126e06f-c12a-4494-8c97-c536aa9442f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (4aS,5R,8aS,9aS)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione |
| SMILES (Canonical) | CC1C2CC3=C(C(=O)OC3CC2(C=CC1=O)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC3=C(C(=O)O[C@H]3C[C@]2(C=CC1=O)C)C |
| InChI | InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,9,11,13H,6-7H2,1-3H3/t9-,11+,13+,15-/m1/s1 |
| InChI Key | GKLAKRKLDXLWBM-WRPZCXLFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (4aS,5R,8aS,9aS)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4as5r8as9as-358a-trimethyl-4a599a-tetrahydro-4h-benzof1benzofuran-26-dione.jpg "2D Structure of (4aS,5R,8aS,9aS)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.89% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.24% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.57% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.62% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.06% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.91% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.61% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.42% | 94.73% |
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.
| Lindera aggregata |
| PubChem | 11528884 |
| LOTUS | LTS0229330 |
| wikiData | Q105010120 |