methyl 2-[(1R,2R,3R,4R,5S,6Z,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-hydroxypropylidene)-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 | b8ca7ac6-894d-4183-81a5-748cfa9db6b2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 2-[(1R,2R,3R,4R,5S,6Z,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-hydroxypropylidene)-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/C44H52O21/c1-12-26(51)29-30-38(9,31(57-20(3)46)25-13-14-55-16-25)32(58-21(4)47)33(59-22(5)48)44-40(18-56-19(2)45)27(15-28(52)54-11)37(8)17-41(40)43(62-24(7)50,35(37)60-23(6)49)36(61-34(29)53)42(30,44)64-39(10,63-41)65-44/h13-14,16,27,30-33,35-36,51H,12,15,17-18H2,1-11H3/b29-26-/t27-,30+,31-,32-,33+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-/m0/s1 |
| InChI Key | ZMVOXHGSZWDJHK-MRKAKYERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H52O21 |
| Molecular Weight | 916.90 g/mol |
| Exact Mass | 916.30010866 g/mol |
| Topological Polar Surface Area (TPSA) | 271.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,3R,4R,5S,6Z,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-hydroxypropylidene)-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/2023/11/398c9e80-8289-11ee-a256-ed4075827184.jpg "2D Structure of methyl 2-[(1R,2R,3R,4R,5S,6Z,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-hydroxypropylidene)-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 | 99.75% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.74% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.63% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 91.26% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.87% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.81% | 94.80% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.77% | 95.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.57% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.83% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.93% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.70% | 93.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.79% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.68% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.33% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.32% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
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 | 163191466 |
| LOTUS | LTS0226177 |
| wikiData | Q105379749 |