5,6,8a-trimethyl-3-(2-methylbutanoyloxy)-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
| Internal ID | a725d505-a019-44a0-a44e-0be47763d1cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 5,6,8a-trimethyl-3-(2-methylbutanoyloxy)-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2C(CCC(C2(C)CCC3=CC(=O)OC3)C)(C(=C1)C(=O)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC2C(CCC(C2(C)CCC3=CC(=O)OC3)C)(C(=C1)C(=O)O)C |
| InChI | InChI=1S/C25H36O6/c1-6-15(2)23(29)31-18-12-19(22(27)28)25(5)9-7-16(3)24(4,20(25)13-18)10-8-17-11-21(26)30-14-17/h11-12,15-16,18,20H,6-10,13-14H2,1-5H3,(H,27,28) |
| InChI Key | IZQKVMZQVWVMJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of 5,6,8a-trimethyl-3-(2-methylbutanoyloxy)-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6d9b8410-8651-11ee-9bae-ab177efd814b.jpg "2D Structure of 5,6,8a-trimethyl-3-(2-methylbutanoyloxy)-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid")
| 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 | 97.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.78% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.53% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.19% | 95.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.16% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.82% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.70% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.71% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.69% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.15% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
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.
| Pulicaria wightiana |
| PubChem | 162973198 |
| LOTUS | LTS0036079 |
| wikiData | Q105123376 |