[(1R,2S,4aS,5R,6R,8aR)-5,6-dihydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
| Internal ID | e11550ac-c277-48c1-9813-9643d4844510 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1R,2S,4aS,5R,6R,8aR)-5,6-dihydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC2(C(C1OC(=O)C)C(=C)CC(C2O)O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]2([C@H]([C@@H]1OC(=O)C)C(=C)C[C@H]([C@@H]2O)O)C |
| InChI | InChI=1S/C17H28O4/c1-9(2)12-6-7-17(5)14(15(12)21-11(4)18)10(3)8-13(19)16(17)20/h9,12-16,19-20H,3,6-8H2,1-2,4-5H3/t12-,13+,14-,15+,16-,17-/m0/s1 |
| InChI Key | VRWFNWFSXYOOFS-NEXGVSGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O4 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4aS,5R,6R,8aR)-5,6-dihydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b9ea9f30-84cf-11ee-be51-5d474fa0387e.jpg "2D Structure of [(1R,2S,4aS,5R,6R,8aR)-5,6-dihydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate")
| 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 | 97.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.79% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.85% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.61% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.70% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.14% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.11% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.56% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.68% | 90.17% |
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.
| Santolina chamaecyparissus |
| PubChem | 14681603 |
| LOTUS | LTS0243475 |
| wikiData | Q105292008 |