[3,7,17-Triacetyloxy-19-(furan-3-carbonyl)-21-(2-methoxy-2-oxoethyl)-2,5,15,19-tetramethyl-10-oxo-9,14,16,20-tetraoxaheptacyclo[10.4.3.12,5.112,15.01,13.03,7.08,13]henicosan-6-yl] 2,3-dimethyloxirane-2-carboxylate
| Internal ID | b2ddb8f7-0954-4fa5-944a-ac9a4eb01946 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [3,7,17-triacetyloxy-19-(furan-3-carbonyl)-21-(2-methoxy-2-oxoethyl)-2,5,15,19-tetramethyl-10-oxo-9,14,16,20-tetraoxaheptacyclo[10.4.3.12,5.112,15.01,13.03,7.08,13]henicosan-6-yl] 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H46O18/c1-18-33(7,53-18)30(47)52-28-31(5)17-37(54-20(3)42)34(8,23(31)13-25(44)48-10)39-24(50-19(2)41)14-32(6,27(46)22-11-12-49-16-22)36-15-26(45)51-29(38(28,37)55-21(4)43)40(36,39)58-35(9,56-36)57-39/h11-12,16,18,23-24,28-29H,13-15,17H2,1-10H3 |
| InChI Key | SEMGOKWXLDAWKM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H46O18 |
| Molecular Weight | 814.80 g/mol |
| Exact Mass | 814.26841461 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [3,7,17-Triacetyloxy-19-(furan-3-carbonyl)-21-(2-methoxy-2-oxoethyl)-2,5,15,19-tetramethyl-10-oxo-9,14,16,20-tetraoxaheptacyclo[10.4.3.12,5.112,15.01,13.03,7.08,13]henicosan-6-yl] 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1d8399a0-8487-11ee-8321-9d9e31b7dbe7.jpg "2D Structure of [3,7,17-Triacetyloxy-19-(furan-3-carbonyl)-21-(2-methoxy-2-oxoethyl)-2,5,15,19-tetramethyl-10-oxo-9,14,16,20-tetraoxaheptacyclo[10.4.3.12,5.112,15.01,13.03,7.08,13]henicosan-6-yl] 2,3-dimethyloxirane-2-carboxylate")
| 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 | 99.81% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.61% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.50% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.47% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.42% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.64% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.36% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.90% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.41% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.32% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.68% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.64% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.25% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.38% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.73% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.47% | 94.80% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.36% | 92.29% |
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.
| Soymida febrifuga |
| PubChem | 163192819 |
| LOTUS | LTS0079313 |
| wikiData | Q105251278 |