4-[[1-[2-(Furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid
| Internal ID | f3ea5c3c-0bee-42b2-b153-ee7e765de03c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 4-[[1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1=CCCC2C1(CCC(C2(C)CCC3=COC=C3)COC(=O)CCC(=O)O)C |
| SMILES (Isomeric) | CC1=CCCC2C1(CCC(C2(C)CCC3=COC=C3)COC(=O)CCC(=O)O)C |
| InChI | InChI=1S/C24H34O5/c1-17-5-4-6-20-23(17,2)13-10-19(16-29-22(27)8-7-21(25)26)24(20,3)12-9-18-11-14-28-15-18/h5,11,14-15,19-20H,4,6-10,12-13,16H2,1-3H3,(H,25,26) |
| InChI Key | VMJXBULAZAIARU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 4-[[1-[2-(Furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/94cd7c40-8576-11ee-8b67-073265e56b4e.jpg "2D Structure of 4-[[1-[2-(Furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.88% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.96% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.01% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.56% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.95% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.37% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.22% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
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.
| Baccharis boliviensis |
| PubChem | 14262573 |
| LOTUS | LTS0097294 |
| wikiData | Q105289025 |