Methyl 5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | 3d073722-07fb-455f-8db5-1eb26d3b38aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=COC=C3)CC(C=C2C(=O)OC)O)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC3=COC=C3)CC(C=C2C(=O)OC)O)C |
| InChI | InChI=1S/C21H30O4/c1-14-5-8-21(3)17(19(23)24-4)11-16(22)12-18(21)20(14,2)9-6-15-7-10-25-13-15/h7,10-11,13-14,16,18,22H,5-6,8-9,12H2,1-4H3 |
| InChI Key | JSKOGQSOLMLOJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of Methyl 5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/066cbe20-8555-11ee-838c-8b225298a562.jpg "2D Structure of Methyl 5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.10% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.02% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.25% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.78% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.11% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.70% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 80.79% | 89.76% |
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 |
| Tinospora crispa |
| PubChem | 14807573 |
| LOTUS | LTS0163210 |
| wikiData | Q105134432 |