[(8S,9R,10S)-10-acetyloxy-9-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
| Internal ID | 5a4f3a4d-92e9-44fa-a2af-462c1b2e0776 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(8S,9R,10S)-10-acetyloxy-9-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate |
| SMILES (Canonical) | CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CCCC#CC#C[C@@H]([C@@H]([C@H](CCCCCC=C)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C21H30O5/c1-5-7-9-11-13-15-19(25-17(3)22)21(24)20(26-18(4)23)16-14-12-10-8-6-2/h5,19-21,24H,1,6-9,11,13,15H2,2-4H3/t19-,20-,21+/m0/s1 |
| InChI Key | CLZJIIYDOPDQKJ-PCCBWWKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [(8S,9R,10S)-10-acetyloxy-9-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8s9r10s-10-acetyloxy-9-hydroxyheptadec-1-en-1113-diyn-8-yl-acetate.jpg "2D Structure of [(8S,9R,10S)-10-acetyloxy-9-hydroxyheptadec-1-en-11,13-diyn-8-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 | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.58% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.38% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.71% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.25% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.61% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.74% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.93% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.61% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.94% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.78% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.50% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.84% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.77% | 91.11% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.25% | 82.50% |
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.
| Cirsium japonicum |
| PubChem | 14863184 |
| LOTUS | LTS0111690 |
| wikiData | Q104964173 |