[(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 8d831e95-49aa-40ba-b0bf-428493d8066c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C=C(C2(CCCCC2C1(C(C)C)O)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C=C([C@@]2(CCCC[C@H]2[C@@]1(C(C)C)O)C)C |
| InChI | InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m1/s1 |
| InChI Key | NXPBEWQMSGGADR-XPYIYTLYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/11b45f50-85fc-11ee-b6e5-c9b8a5794768.jpg "2D Structure of [(1R,2R,4aR,8aR)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate")
| 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 | 95.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.26% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.73% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.00% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.76% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.72% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.55% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.01% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.39% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.96% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.90% | 94.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.42% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.71% | 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.
To see more specific details click the taxa you are interested in.
| Linum salsoloides |
| PubChem | 163029834 |
| LOTUS | LTS0126636 |
| wikiData | Q105187271 |