Methyl 2-[2,3,16-triacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-hydroxy-6-(1-hydroxy-2-methylpropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
| Internal ID | d9832ebd-a1cb-4de9-9ff0-760b53dc5a70 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 2-[2,3,16-triacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-hydroxy-6-(1-hydroxy-2-methylpropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H52O20/c1-18(2)28(50)27-29-37(9,30(56-20(4)45)24-12-13-54-15-24)31(57-21(5)46)32(58-22(6)47)43-39(17-55-19(3)44)25(14-26(49)53-11)36(8)16-40(39)41(52,34(36)59-23(7)48)35(60-33(27)51)42(29,43)62-38(10,61-40)63-43/h12-13,15,18,25,29-32,34-35,50,52H,14,16-17H2,1-11H3 |
| InChI Key | CJAHZXDNYCFRID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H52O20 |
| Molecular Weight | 888.90 g/mol |
| Exact Mass | 888.30519404 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[2,3,16-triacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-hydroxy-6-(1-hydroxy-2-methylpropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/84bb6cb0-831a-11ee-9a32-bb57f8415b4e.jpg "2D Structure of Methyl 2-[2,3,16-triacetyloxy-4-[acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-15-hydroxy-6-(1-hydroxy-2-methylpropylidene)-4,12,17-trimethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate")
| 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 | 99.94% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.28% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.32% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 91.16% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.66% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.96% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.89% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.64% | 89.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.04% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.19% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.42% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.83% | 97.14% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.37% | 82.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.40% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.21% | 93.00% |
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.
| Chukrasia tabularis |
| PubChem | 162855683 |
| LOTUS | LTS0135425 |
| wikiData | Q104960725 |