methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
| Internal ID | a755417b-ada5-4822-96f8-d2db219f4531 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,15-16,21-22,31H,5,8,11-14H2,1-4H3/b7-6-,10-9-,19-15-/t21-,22-,25-/m0/s1 |
| InChI Key | DWJPUNIYVACWRP-CMKUWPPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H33ClO8 |
| Molecular Weight | 497.00 g/mol |
| Exact Mass | 496.1863957 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cc130c30-8585-11ee-a04e-6d9c02d7ac59.jpg "2D Structure of methyl (5S,6S,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate")
| 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 | 97.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.00% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.76% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.39% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.40% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.22% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.67% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.23% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.64% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.48% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.18% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.32% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 23425538 |
| LOTUS | LTS0047532 |
| wikiData | Q104990567 |