(6-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate
| Internal ID | 4e8e9373-644b-4062-b6cc-e48f7bf8f99d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C(C)C |
| SMILES (Isomeric) | CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C(C)C |
| InChI | InChI=1S/C19H28O5/c1-9(2)17(20)23-13-8-19(5,22)12-7-6-10(3)14(12)16-15(13)11(4)18(21)24-16/h6,9,11-16,22H,7-8H2,1-5H3 |
| InChI Key | WJNZGUAPRXHHKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (6-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b67dd780-8538-11ee-9b4c-872569ce80ef.jpg "2D Structure of (6-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.98% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.35% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.25% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.71% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.09% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.67% | 95.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.36% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.33% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.95% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 90.71% |
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.
| Artemisia douglasiana |
| PubChem | 162988068 |
| LOTUS | LTS0094352 |
| wikiData | Q105306959 |