[(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl] acetate
| Internal ID | 5291da68-0cf3-4f57-9320-70e95726f205 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl] acetate |
| SMILES (Canonical) | CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)C |
| SMILES (Isomeric) | CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@H](C=C)OC(=O)C |
| InChI | InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3/t17-,18-,19+/m0/s1 |
| InChI Key | TZXIQFAHBPZOMM-GBESFXJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O3 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3s-8-2r3s-3-heptyloxiran-2-yloct-1-en-46-diyn-3-yl-acetate.jpg "2D Structure of [(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-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 | 96.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.50% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.77% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.98% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.75% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.31% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.61% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.15% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.42% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.39% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.86% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.10% | 97.21% |
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.
| Panax ginseng |
| PubChem | 101341430 |
| LOTUS | LTS0089072 |
| wikiData | Q105268468 |