Methyl 5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate
| Internal ID | 1f55866a-381e-420b-9e91-ac6d860f6df2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O4/c1-14-4-9-20-13-21(20,18(23)24-3)10-6-16(22)17(20)19(14,2)8-5-15-7-11-25-12-15/h6-7,10-12,14,16-17,22H,4-5,8-9,13H2,1-3H3 |
| InChI Key | SMHNYOMQXSRPAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 4.00 |
| CID 21673292 |
![2D Structure of Methyl 5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3864a6b0-8798-11ee-a72e-cfe7d14f6f8e.jpg "2D Structure of Methyl 5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.35% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.59% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.83% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.73% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.12% | 100.00% |
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.
| Dodonaea viscosa |
| Lantana involucrata |
| PubChem | 73821417 |
| LOTUS | LTS0200352 |
| wikiData | Q104994688 |