(8,9-Diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate
| Internal ID | d7d1f01b-50cc-4b8c-b581-e8f4f1857dd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (8,9-diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2C(C(C3(C1C(CCC3OC(=O)C)(C)O)C)OC(=O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC(C)C(=O)OC1C2C(C(C3(C1C(CCC3OC(=O)C)(C)O)C)OC(=O)C)OC(=O)C2=C |
| InChI | InChI=1S/C23H32O9/c1-10(2)20(26)31-16-15-11(3)21(27)32-17(15)19(30-13(5)25)23(7)14(29-12(4)24)8-9-22(6,28)18(16)23/h10,14-19,28H,3,8-9H2,1-2,4-7H3 |
| InChI Key | KVHFFLLKCQPXDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O9 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (8,9-Diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e9ab0f10-859f-11ee-82c9-e31f9ba360cd.jpg "2D Structure of (8,9-Diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.99% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.01% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.69% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.90% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.89% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.70% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.48% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.85% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.41% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.47% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.56% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.39% | 91.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.76% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.14% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.11% | 95.50% |
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.
| Sphagneticola trilobata |
| PubChem | 155886277 |
| LOTUS | LTS0082111 |
| wikiData | Q105146524 |