[(1S,4aS,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
| Internal ID | f0e62a91-bf2e-477f-9f8a-2aeb4bf46a4c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1S,4aS,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O5/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/h8-9,14-20,22,24H,4-7,10-13H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,22-/m0/s1 |
| InChI Key | VXDSGTRNDFHIJB-HKRICLEVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H36O5 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/dd541560-857b-11ee-9dba-172088f726d4.jpg "2D Structure of [(1S,4aS,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.46% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.86% | 97.79% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.21% | 96.37% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.87% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.91% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.32% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.05% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.26% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
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 | 162938301 |
| LOTUS | LTS0167679 |
| wikiData | Q105298439 |