methyl 2-[(1R,2R,3R,4R,5S,6E,9S,10R,12R,14R,15S,16S,17R,18S,19S)-2,3,15,16-tetraacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-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 | 2e52fbab-6e84-4872-9896-f55d31ef8f00 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 2-[(1R,2R,3R,4R,5S,6E,9S,10R,12R,14R,15S,16S,17R,18S,19S)-2,3,15,16-tetraacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-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/C45H54O21/c1-19(2)30(53)29-31-39(10,32(58-21(4)47)26-13-14-56-16-26)33(59-22(5)48)34(60-23(6)49)45-41(18-57-20(3)46)27(15-28(52)55-12)38(9)17-42(41)44(63-25(8)51,36(38)61-24(7)50)37(62-35(29)54)43(31,45)65-40(11,64-42)66-45/h13-14,16,19,27,31-34,36-37,53H,15,17-18H2,1-12H3/b30-29+/t27-,31+,32-,33-,34+,36-,37-,38+,39+,40+,41+,42+,43+,44-,45-/m0/s1 |
| InChI Key | ZJODDJRKMLLYCL-YFQYSRESSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H54O21 |
| Molecular Weight | 930.90 g/mol |
| Exact Mass | 930.31575873 g/mol |
| Topological Polar Surface Area (TPSA) | 271.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,3R,4R,5S,6E,9S,10R,12R,14R,15S,16S,17R,18S,19S)-2,3,15,16-tetraacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-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/b5c51e00-84f2-11ee-95a4-27d29d07bf6a.jpg "2D Structure of methyl 2-[(1R,2R,3R,4R,5S,6E,9S,10R,12R,14R,15S,16S,17R,18S,19S)-2,3,15,16-tetraacetyloxy-4-[(S)-acetyloxy(furan-3-yl)methyl]-19-(acetyloxymethyl)-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 | 98.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 92.21% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.32% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.09% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.56% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.93% | 91.19% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.49% | 89.44% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.44% | 94.80% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.31% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.71% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.67% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.54% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.98% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.80% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.74% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.36% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.70% | 89.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.47% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.41% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.13% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.47% | 90.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.40% | 82.50% |
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 | 163190758 |
| LOTUS | LTS0072816 |
| wikiData | Q105378015 |