5-[2-(Furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
| Internal ID | fd4b0edc-78aa-4409-9812-995ef8732dc0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-[2-(furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2(C(CC=C(C2CCC3=COC=C3)C)C(C1)(C)C(=O)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC2(C(CC=C(C2CCC3=COC=C3)C)C(C1)(C)C(=O)O)C |
| InChI | InChI=1S/C25H36O5/c1-6-16(2)22(26)30-19-13-24(4)20(9-8-18-11-12-29-15-18)17(3)7-10-21(24)25(5,14-19)23(27)28/h7,11-12,15-16,19-21H,6,8-10,13-14H2,1-5H3,(H,27,28) |
| InChI Key | APJZUKRTSFYJOW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of 5-[2-(Furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4e8a9440-8560-11ee-9b26-0b612f5e11b7.jpg "2D Structure of 5-[2-(Furan-3-yl)ethyl]-1,4a,6-trimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,8,8a-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.99% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.78% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.68% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.39% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.91% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.45% | 94.62% |
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.
| Gutierrezia resinosa |
| PubChem | 162933074 |
| LOTUS | LTS0139405 |
| wikiData | Q104916362 |