[(3aS,6aS,8S,9aR,9bS)-6a-hydroxy-3,6,9-trimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate
| Internal ID | 07e9770a-fb7f-4553-87fc-50b8ff29aa34 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,6aS,8S,9aR,9bS)-6a-hydroxy-3,6,9-trimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1CC2(C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3)O |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1C[C@@]2([C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)O |
| InChI | InChI=1S/C20H26O5/c1-10(2)8-16(21)24-15-9-20(23)11(3)6-7-14-12(4)19(22)25-18(14)17(20)13(15)5/h10,14-15,17-18,23H,3-9H2,1-2H3/t14-,15-,17+,18-,20+/m0/s1 |
| InChI Key | YAJHDHDODNNHPF-CHBAHTGHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3aS,6aS,8S,9aR,9bS)-6a-hydroxy-3,6,9-trimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/38c10510-872e-11ee-a50b-492f1b0b36d5.jpg "2D Structure of [(3aS,6aS,8S,9aR,9bS)-6a-hydroxy-3,6,9-trimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.89% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.58% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.07% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.67% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.30% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.03% | 91.24% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.97% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.84% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.71% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.93% | 97.14% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.57% | 88.42% |
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.
| Rhodanthe moschata |
| PubChem | 14262461 |
| LOTUS | LTS0090839 |
| wikiData | Q105345412 |