3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate
Internal ID | 105aeeee-1551-4b9f-85a7-cc14e06a5ef5 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
IUPAC Name | (3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl) acetate |
SMILES (Canonical) | CC(=C)C(=O)C(C=C)C(C)(C)OC(=O)C |
SMILES (Isomeric) | CC(=C)C(=O)C(C=C)C(C)(C)OC(=O)C |
InChI | InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3 |
InChI Key | VPMVJFOMTNSSGR-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C12H18O3 |
Molecular Weight | 210.27 g/mol |
Exact Mass | 210.125594432 g/mol |
Topological Polar Surface Area (TPSA) | 43.40 Ų |
XlogP | 2.20 |
DTXSID801187766 |
4-[1-(Acetyloxy)-1-methylethyl]-2-methyl-1,5-hexadien-3-one |
79507-89-4 |
![2D Structure of 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate 2D Structure of 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-ethenyl-25-dimethyl-4-oxohex-5-en-2-yl-acetate.jpg)
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 | 89.38% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.30% | 91.19% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.15% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.64% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.39% | 91.11% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.37% | 96.95% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.18% | 98.75% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.18% | 93.56% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.85% | 82.50% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.51% | 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.
Artemisia vulgaris |
PubChem | 21630871 |
LOTUS | LTS0080163 |
wikiData | Q105290879 |