(8-Acetyloxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl) 3-methylbutanoate
| Internal ID | 3329597b-7d91-4a72-a677-d6c967c094ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (8-acetyloxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl) 3-methylbutanoate |
| SMILES (Canonical) | CC1=C(C(=O)C(C2(C1CC3C(C2)OC(=O)C3=C)C)OC(=O)C)OC(=O)CC(C)C |
| SMILES (Isomeric) | CC1=C(C(=O)C(C2(C1CC3C(C2)OC(=O)C3=C)C)OC(=O)C)OC(=O)CC(C)C |
| InChI | InChI=1S/C22H28O7/c1-10(2)7-17(24)29-19-12(4)15-8-14-11(3)21(26)28-16(14)9-22(15,6)20(18(19)25)27-13(5)23/h10,14-16,20H,3,7-9H2,1-2,4-6H3 |
| InChI Key | PJGOIJNVNPXCLJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (8-Acetyloxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/66032e30-872b-11ee-90dc-a7bc336224b0.jpg "2D Structure of (8-Acetyloxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl) 3-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.70% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.55% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.52% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.37% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.00% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.37% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.53% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.76% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.00% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.48% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
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.
| Blumea densiflora |
| PubChem | 162865674 |
| LOTUS | LTS0216881 |
| wikiData | Q105209945 |