[8-hydroxy-5,8a-dimethyl-6-(3-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
| Internal ID | 7f39199b-bdf6-4eb1-9fc7-5e30a47e2a76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [8-hydroxy-5,8a-dimethyl-6-(3-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(CC3(C1=C(C(CC3O)OC(=O)C=C(C)C)C)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(CC3(C1=C(C(CC3O)OC(=O)C=C(C)C)C)C)OC(=O)C2=C |
| InChI | InChI=1S/C25H32O7/c1-8-13(4)23(28)32-22-20-15(6)24(29)31-17(20)11-25(7)18(26)10-16(14(5)21(22)25)30-19(27)9-12(2)3/h8-9,16-18,20,22,26H,6,10-11H2,1-5,7H3 |
| InChI Key | JDCRIYVAJINLGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [8-hydroxy-5,8a-dimethyl-6-(3-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ea7d2db0-861a-11ee-b24e-a984762bfed8.jpg "2D Structure of [8-hydroxy-5,8a-dimethyl-6-(3-methylbut-2-enoyloxy)-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate")
| 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 | 95.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.92% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.33% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.00% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.32% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.25% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.84% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.12% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.67% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.05% | 96.09% |
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.
| Aspilia foliosa |
| PubChem | 162969419 |
| LOTUS | LTS0085629 |
| wikiData | Q105125370 |