[(1S,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate
| Internal ID | 521497d7-44bd-48a9-a850-8023ebbe9531 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(1S,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC(CC(=CC=CC(C)(C=C)O)C)C1C(O1)(C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H](C/C(=C/C=C/[C@](C)(C=C)O)/C)[C@@H]1C(O1)(C)C |
| InChI | InChI=1S/C20H30O4/c1-8-15(4)18(21)23-16(17-19(5,6)24-17)13-14(3)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-11+,15-8-/t16-,17+,20-/m0/s1 |
| InChI Key | AXUAMOWYJIVLCI-MXWOMOTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/bccbf9e0-8741-11ee-bbb8-1d0ab8d1f485.jpg "2D Structure of [(1S,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.39% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.14% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.13% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.76% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.13% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.97% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.51% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.74% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.43% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.85% | 80.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.43% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.06% | 95.71% |
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.
| Ageratum fastigiatum |
| Moquiniastrum paniculatum |
| PubChem | 162970072 |
| LOTUS | LTS0064850 |
| wikiData | Q104920807 |