methyl 2-[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
| Internal ID | 70c05d26-c29b-47db-bf62-347b5e219a28 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 2-[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H52O19/c1-11-36-15-27-35(9,29(54-20(3)43)25-12-13-52-16-25)30(55-21(4)44)31(56-22(5)45)41(50)37(18-53-19(2)42)26(14-28(48)51-10)34(8)17-38(37,49)40(58-24(7)47,32(34)57-23(6)46)33(59-36)39(27,41)60-36/h12-13,16,26-27,29-33,49-50H,11,14-15,17-18H2,1-10H3/t26-,27+,29-,30-,31+,32-,33-,34+,35+,36-,37+,38+,39+,40-,41-/m0/s1 |
| InChI Key | QVFWZVSSLLXUKN-AQSWUALLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H52O19 |
| Molecular Weight | 848.80 g/mol |
| Exact Mass | 848.31027942 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/11829e70-8700-11ee-9bbd-d3861bc34d3b.jpg "2D Structure of methyl 2-[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,13S,14R,16R,17S)-1,9,10,17-tetraacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-(acetyloxymethyl)-5-ethyl-11,16-dihydroxy-8,14-dimethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.84% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.78% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.56% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.55% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.53% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.38% | 98.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.00% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.52% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.34% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 86.17% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.49% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.23% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.82% | 94.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.79% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.96% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.94% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.51% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.88% | 91.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.68% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.00% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.54% | 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 | 162900817 |
| LOTUS | LTS0118421 |
| wikiData | Q105228637 |