[6-hydroxy-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 2-methylbut-2-enoate
| Internal ID | 09fd9b7e-3e5b-4041-a9fd-17000e578bfc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [6-hydroxy-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(CC(C3C1(C(CC3O)OC(=O)CC(C)C)C)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(CC(C3C1(C(CC3O)OC(=O)CC(C)C)C)C)OC(=O)C2=C |
| InChI | InChI=1S/C25H36O7/c1-8-13(4)23(28)32-22-20-15(6)24(29)30-17(20)10-14(5)21-16(26)11-18(25(21,22)7)31-19(27)9-12(2)3/h8,12,14,16-18,20-22,26H,6,9-11H2,1-5,7H3 |
| InChI Key | MLTRRVPOGLBRTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O7 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [6-hydroxy-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9dcbc090-878b-11ee-9d09-6dedf7960955.jpg "2D Structure of [6-hydroxy-5,8a-dimethyl-8-(3-methylbutanoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.01% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.23% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.19% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.19% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.17% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.37% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.06% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.92% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.14% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.14% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.95% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.23% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.30% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.27% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.78% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.37% | 89.34% |
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.
| Gaillardia aristata |
| Gaillardia coahuilensis |
| Gaillardia pulchella |
| PubChem | 163017541 |
| LOTUS | LTS0155576 |
| wikiData | Q105167123 |