[(3aR,4S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate
| Internal ID | 118100b3-ed4e-43f1-806a-5854f7f304c6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(3aR,4S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1=C2C=CC(C2C3C(C(C1)OC(=O)CC(C)C)C(=C)C(=O)O3)(C)O |
| SMILES (Isomeric) | CC1=C2C=C[C@@]([C@@H]2[C@@H]3[C@@H]([C@H](C1)OC(=O)CC(C)C)C(=C)C(=O)O3)(C)O |
| InChI | InChI=1S/C20H26O5/c1-10(2)8-15(21)24-14-9-11(3)13-6-7-20(5,23)17(13)18-16(14)12(4)19(22)25-18/h6-7,10,14,16-18,23H,4,8-9H2,1-3,5H3/t14-,16+,17-,18-,20+/m0/s1 |
| InChI Key | DCBINQOLDPPGSZ-PIUDJOPYSA-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 [(3aR,4S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4a4d96c0-86f6-11ee-b74a-271ff5a44245.jpg "2D Structure of [(3aR,4S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.69% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.56% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.64% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.51% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.68% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.82% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.34% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.64% | 91.07% |
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.
| Ursinia nana |
| PubChem | 163077638 |
| LOTUS | LTS0156425 |
| wikiData | Q104975123 |