[(5R,6S,9R,17S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 06607917-2435-47bd-a626-ac24476fc76f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [(5R,6S,9R,17S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H54O17/c1-12-21(3)29(46)53-30-32(5)20-36(47)34(7,24(32)16-26(44)48-9)40-25(43)17-33(6,28(52-22(4)42)23-14-15-51-19-23)37(18-27(45)49-10)41(40,57-35(8,55-37)56-40)31-39(30,36)58-38(13-2,50-11)54-31/h12,14-15,19,24-25,28,30-31,43,47H,13,16-18,20H2,1-11H3/b21-12-/t24?,25?,28-,30-,31?,32+,33-,34?,35?,36?,37?,38+,39?,40?,41?/m0/s1 |
| InChI Key | UHYLXNDBODUIRM-BBJPVVENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H54O17 |
| Molecular Weight | 818.90 g/mol |
| Exact Mass | 818.33610025 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(5R,6S,9R,17S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d1dcf6a0-86d8-11ee-9666-c75d06882d6f.jpg "2D Structure of [(5R,6S,9R,17S)-17-[(S)-acetyloxy(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] (Z)-2-methylbut-2-enoate")
| 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 | 98.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.32% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.18% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.97% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.27% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.40% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.59% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.68% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.99% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.19% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.69% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.12% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.98% | 94.80% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.79% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.53% | 82.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.37% | 100.00% |
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.
| Swietenia mahagoni |
| PubChem | 101758880 |
| LOTUS | LTS0130463 |
| wikiData | Q105273166 |