[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-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 | 25e5aa91-3a52-4242-8e21-b34d461727e2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-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(CC3O)(C(C)C)O)C)OC(=O)C(=CC)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@@](C[C@@H]3O)(C(C)C)O)C)OC(=O)/C(=C\C)/C)C |
| InChI | InChI=1S/C25H38O7/c1-9-14(5)21(27)30-16-11-23(7)19(32-23)20(31-22(28)15(6)10-2)24(8)17(26)12-25(29,13(3)4)18(16)24/h9-10,13,16-20,26,29H,11-12H2,1-8H3/b14-9-,15-10-/t16-,17-,18+,19+,20-,23-,24+,25+/m0/s1 |
| InChI Key | UOXMDDHNODVBCV-YAKZCTTLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O7 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-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/2023/11/3a16d620-84d1-11ee-a807-7755fe2a03ea.jpg "2D Structure of [(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-[(Z)-2-methylbut-2-enoyl]oxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.18% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.70% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.06% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.90% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.11% | 83.82% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.94% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.36% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.81% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.74% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.48% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.25% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.78% | 82.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.70% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.72% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.91% | 94.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.57% | 95.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.45% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.40% | 97.25% |
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.
| Angelica keiskei |
| PubChem | 162992681 |
| LOTUS | LTS0211805 |
| wikiData | Q105276619 |