(5-Acetyloxy-9a-methoxy-3,5,8a-trimethyl-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
| Internal ID | cf0436cb-7636-473c-8761-f71fdf631a25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (5-acetyloxy-9a-methoxy-3,5,8a-trimethyl-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CC1=C2CC3C(CCC(C3(C)OC(=O)C)OC(=O)C(C)(C(C)OC(=O)C)O)(CC2(OC1=O)OC)C |
| SMILES (Isomeric) | CC1=C2CC3C(CCC(C3(C)OC(=O)C)OC(=O)C(C)(C(C)OC(=O)C)O)(CC2(OC1=O)OC)C |
| InChI | InChI=1S/C25H36O10/c1-13-17-11-18-22(5,12-25(17,31-8)35-20(13)28)10-9-19(24(18,7)34-16(4)27)33-21(29)23(6,30)14(2)32-15(3)26/h14,18-19,30H,9-12H2,1-8H3 |
| InChI Key | QLMXHUYYSGPPTL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O10 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (5-Acetyloxy-9a-methoxy-3,5,8a-trimethyl-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/305e6160-8766-11ee-9345-f9dbcd1d30cd.jpg "2D Structure of (5-Acetyloxy-9a-methoxy-3,5,8a-trimethyl-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) 3-acetyloxy-2-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.27% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.52% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.41% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.66% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.30% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.72% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.66% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.25% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.38% | 93.56% |
| CHEMBL204 | P00734 | Thrombin | 83.43% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.27% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.75% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.90% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.78% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.37% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.70% | 93.03% |
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.
| Tessaria fastigiata |
| PubChem | 14527144 |
| LOTUS | LTS0212111 |
| wikiData | Q105223663 |