[(3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate
| Internal ID | b246f4c3-97be-413a-bef3-46e6419a0c39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C2CCC(=C)C3CC(C(=C)C3C2OC1=O)OC(=O)CC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)OC(=O)CC(C)C |
| InChI | InChI=1S/C20H28O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h10,12,14-16,18-19H,3,5-9H2,1-2,4H3/t12-,14-,15-,16-,18-,19-/m0/s1 |
| InChI Key | LTLCRFLGNZOSOU-WZNAKSSCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/49c3e7e0-8398-11ee-9744-e9d9bddb5581.jpg "2D Structure of [(3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.19% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.18% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.58% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.34% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.33% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.73% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.65% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.10% | 95.93% |
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.
| Ainsliaea uniflora |
| PubChem | 21629856 |
| LOTUS | LTS0139184 |
| wikiData | Q105156995 |