[(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate
| Internal ID | 9526f062-f7cd-46bd-a81b-1ebd5953f254 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CC2C(C(C3(C1C(CC3OC(=O)CC(C)C)O)C)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@H]3OC(=O)CC(C)C)O)C)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H30O6/c1-9(2)6-15(22)26-14-8-12(21)17-10(3)7-13-16(11(4)19(24)25-13)18(23)20(14,17)5/h9-10,12-14,16-18,21,23H,4,6-8H2,1-3,5H3/t10-,12+,13-,14-,16-,17-,18+,20-/m1/s1 |
| InChI Key | GOCMJIRJRMUKLB-DYXDODKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9c937000-8542-11ee-ba08-95c33a614c20.jpg "2D Structure of [(3aR,5R,5aS,6S,8R,8aR,9S,9aS)-6,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.02% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.17% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.62% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.00% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.93% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.92% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.11% | 89.50% |
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.
| Gaillardia aristata |
| PubChem | 162962148 |
| LOTUS | LTS0089696 |
| wikiData | Q105182380 |