[(3aS,5R,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate
| Internal ID | 82db043e-716f-4883-b6ad-b832a7bfaf2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | [(3aS,5R,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CC2C(CC3(C1C(CC3O)OC(=O)CC(C)C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3O)OC(=O)CC(C)C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H30O5/c1-10(2)6-17(22)24-15-8-16(21)20(5)9-13-12(4)19(23)25-14(13)7-11(3)18(15)20/h10-11,13-16,18,21H,4,6-9H2,1-3,5H3/t11-,13-,14+,15+,16-,18-,20-/m1/s1 |
| InChI Key | DHPIDXGYIMUJTN-VHBGZKGBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(3aS,5R,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/344d4f00-8638-11ee-8fed-09366d490169.jpg "2D Structure of [(3aS,5R,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-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 | 96.95% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.79% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.06% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.54% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.58% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.94% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.99% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.44% | 95.71% |
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.
| Loxothysanus sinuatus |
| PubChem | 162976836 |
| LOTUS | LTS0083949 |
| wikiData | Q104980688 |