[(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate
| Internal ID | c3c4d661-b04b-4ce9-90f7-3f05b927eb6c |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | [(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O4/c1-15(2)11-20(26)28-13-16-7-8-19(25(5)10-6-9-24(3,4)14-25)17-12-18-22(21(16)17)29-23(18)27/h15-16,18,21-22H,6-14H2,1-5H3/t16-,18-,21-,22-,25+/m0/s1 |
| InChI Key | FXZDZTGFFKXNJM-DKWMSVJJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a5b65b40-8842-11ee-8b31-2de70fa605a0.jpg "2D Structure of [(2aS,7R,7aS,7bR)-2-oxo-4-[(1R)-1,3,3-trimethylcyclohexyl]-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate")
| 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 | 98.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.72% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.54% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.98% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.99% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.28% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.11% | 90.08% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.63% | 92.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.26% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.26% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.09% | 92.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.98% | 93.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.95% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.57% | 90.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.46% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.53% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.19% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.17% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.12% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.10% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.73% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 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.
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| There are no matching plants. |
| PubChem | 13819275 |
| LOTUS | LTS0238780 |
| wikiData | Q105004376 |