[21-[Furan-3-yl(2-methylpropanoyloxy)methyl]-9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate
| Internal ID | bb1558ed-9050-4109-a007-42fdf0484ff6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [21-[furan-3-yl(2-methylpropanoyloxy)methyl]-9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H56O17/c1-18(2)26(46)25-27-38(10,28(22-12-13-53-15-22)55-31(47)19(3)4)29(56-32(48)20(5)6)30(57-33(49)21(7)8)44-40-17-54-24(45)14-23(40)37(9)16-41(40)42(52,35(37)51)36(58-34(25)50)43(27,44)60-39(11,59-41)61-44/h12-13,15,18-21,23,27-30,35-36,46,51-52H,14,16-17H2,1-11H3 |
| InChI Key | QAIBFHVFGBNVER-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H56O17 |
| Molecular Weight | 856.90 g/mol |
| Exact Mass | 856.35175031 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [21-[Furan-3-yl(2-methylpropanoyloxy)methyl]-9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2c6b8d30-8564-11ee-9dd3-91d4d8bfdb5a.jpg "2D Structure of [21-[Furan-3-yl(2-methylpropanoyloxy)methyl]-9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.23% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.29% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.39% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.68% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.97% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.10% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.01% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.95% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.18% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.71% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.68% | 95.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.47% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.45% | 97.79% |
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.
| Chukrasia tabularis |
| PubChem | 162947034 |
| LOTUS | LTS0111426 |
| wikiData | Q105217414 |