methyl (1S,7S,8R,11R,12S,14R)-14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-carboxylate
| Internal ID | 92eed7e4-f9c0-4a14-9b81-41a8a33891bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids |
| IUPAC Name | methyl (1S,7S,8R,11R,12S,14R)-14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-12(2)9-17(22)26-18-15-7-8-16-20(3,19(23)24-4)13-5-6-14(11-25-18)21(15,16)10-13/h5-6,11-13,15-16,18H,7-10H2,1-4H3/t13-,15+,16+,18+,20-,21-/m1/s1 |
| InChI Key | FNLVWVNGNLUSMJ-NYWJQZHESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,7S,8R,11R,12S,14R)-14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/167b9eb0-86f2-11ee-a620-353be5e33a74.jpg "2D Structure of methyl (1S,7S,8R,11R,12S,14R)-14-methyl-7-(3-methylbutanoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradeca-2,4-diene-14-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 | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.10% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.18% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.50% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.70% | 89.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.65% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.49% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.80% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.49% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.40% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.54% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
| PubChem | 163036135 |
| LOTUS | LTS0131517 |
| wikiData | Q104998358 |