Methyl 5-[2-(furan-3-yl)-2-(2-methylbutanoyloxy)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | c04d53ca-e81e-4fe5-8eda-20bbce213724 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 5-[2-(furan-3-yl)-2-(2-methylbutanoyloxy)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CCC(C)C(=O)OC(CC1(C(CCC2(C1CCC=C2C(=O)OC)C)C)C)C3=COC=C3 |
| SMILES (Isomeric) | CCC(C)C(=O)OC(CC1(C(CCC2(C1CCC=C2C(=O)OC)C)C)C)C3=COC=C3 |
| InChI | InChI=1S/C26H38O5/c1-7-17(2)23(27)31-21(19-12-14-30-16-19)15-26(5)18(3)11-13-25(4)20(24(28)29-6)9-8-10-22(25)26/h9,12,14,16-18,21-22H,7-8,10-11,13,15H2,1-6H3 |
| InChI Key | IPKOQYBFWVEKCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O5 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of Methyl 5-[2-(furan-3-yl)-2-(2-methylbutanoyloxy)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d8dbcd60-8616-11ee-8a05-793dc0f52280.jpg "2D Structure of Methyl 5-[2-(furan-3-yl)-2-(2-methylbutanoyloxy)ethyl]-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 | 98.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.50% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.37% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.71% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.19% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.16% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.31% | 96.90% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.29% | 95.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.27% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.99% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.42% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.06% | 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.
| There are no matching plants. |
| PubChem | 162975575 |
| LOTUS | LTS0240593 |
| wikiData | Q105117300 |