(2S)-2-methylbutanoic acid [(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
| Internal ID | 9dce3f59-993b-4fd6-8a75-4ae708aa6e1b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22+/m0/s1 |
| InChI Key | AJLFOPYRIVGYMJ-GJYIOPSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.90 |
| BRD-K32403583-001-01-6 |
| Q27166407 |
| (2S)-2-methylbutanoic acid [(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester |
![2D Structure of (2S)-2-methylbutanoic acid [(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester](https://plantaedb.com/storage/docs/compounds/2023/11/0979b6a0-8735-11ee-9610-3715992857d1.jpg "2D Structure of (2S)-2-methylbutanoic acid [(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL402 | P04035 | HMG-CoA reductase |
23 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.05% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.02% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.95% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.90% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.22% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.26% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.62% | 96.37% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.11% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.14% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
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 | 40488233 |
| LOTUS | LTS0241654 |
| wikiData | Q27166407 |