[(1aS,2S,2aS,5R,5aS,6S,7aR)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate
| Internal ID | b49d4e2d-05db-4322-9817-da89297b021e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1aS,2S,2aS,5R,5aS,6S,7aR)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(O2)C(C3(C1C(CC3)(C(C)C)O)C)OC(=O)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@@]2([C@@H](O2)[C@H]([C@@]3([C@@H]1[C@@](CC3)(C(C)C)O)C)OC(=O)C)C |
| InChI | InChI=1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18-,20-,21+,22+/m0/s1 |
| InChI Key | WVPPLOSRTXOZAP-TWDKUCNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1aS,2S,2aS,5R,5aS,6S,7aR)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3eb13c40-8537-11ee-9bd4-d99de4bef213.jpg "2D Structure of [(1aS,2S,2aS,5R,5aS,6S,7aR)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.29% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.37% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.65% | 97.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.68% | 97.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.24% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.56% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.53% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.00% | 82.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.85% | 97.28% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.38% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.28% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.22% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.68% | 94.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.62% | 95.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.21% | 95.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.17% | 95.69% |
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.
| Ferula vesceritensis |
| PubChem | 40565714 |
| LOTUS | LTS0057003 |
| wikiData | Q105313669 |