[(2R)-1-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
| Internal ID | 77d13986-f674-42c2-8777-49ae8e5dca0a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [(2R)-1-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC2C=CC(=O)C2CC=CCC |
| SMILES (Isomeric) | CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC[C@H]2C=CC(=O)[C@H]2C/C=C\CC |
| InChI | InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34-,35-,37+,40-,41-,42+,43+/m0/s1 |
| InChI Key | CWRWJDAEKWYUJT-UINBKICFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H68O11 |
| Molecular Weight | 761.00 g/mol |
| Exact Mass | 760.47616298 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of [(2R)-1-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/effabee0-844d-11ee-b452-3b953b361994.jpg "2D Structure of [(2R)-1-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate")
| 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.72% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.33% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.36% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.14% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.42% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.87% | 94.45% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.20% | 92.32% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.13% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.54% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.02% | 89.34% |
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.
| Arabidopsis thaliana |
| PubChem | 162997779 |
| LOTUS | LTS0106195 |
| wikiData | Q104971486 |