(3S,3aS,6aR,9S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
| Internal ID | ed0794d4-a72d-4e1b-95ab-78ae4731c5a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3S,3aS,6aR,9S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione |
| SMILES (Canonical) | CC1C2CC=C(C3CC(=O)C(C3C2OC1=O)C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC=C([C@@H]3CC(=O)[C@H]([C@@H]3[C@H]2OC1=O)C)C |
| InChI | InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4,8-11,13-14H,5-6H2,1-3H3/t8-,9+,10-,11-,13-,14-/m0/s1 |
| InChI Key | PSZWLNHNIMHQNE-QFILMLMFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,6aR,9S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s3as6ar9s9ar9bs-369-trimethyl-33a46a799a9b-octahydroazuleno45-bfuran-28-dione.jpg "2D Structure of (3S,3aS,6aR,9S,9aR,9bS)-3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.73% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.48% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.17% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.32% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.78% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.08% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.81% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.87% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
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.
| Eremanthus goyazensis |
| PubChem | 21587531 |
| LOTUS | LTS0036530 |
| wikiData | Q105214515 |