methyl (2S)-2-[(1S,2R,5S,6S,10S,12R,13S,15S,16R,18S,19S)-18-acetyloxy-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
| Internal ID | 866325d5-5015-4583-8809-3a1a79ea0ba2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl (2S)-2-[(1S,2R,5S,6S,10S,12R,13S,15S,16R,18S,19S)-18-acetyloxy-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate |
| SMILES (Canonical) | CC(=O)OC12CC3(C(C(=O)C1C45C(C2(C3C(C(=O)OC)O)C)CCC6(C4(O5)CC(=O)OC6C7=COC=C7)C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@@]12C[C@]3([C@@H](C(=O)[C@@H]1[C@]45[C@@H]([C@@]2([C@H]3[C@@H](C(=O)OC)O)C)CC[C@@]6([C@@]4(O5)CC(=O)O[C@H]6C7=COC=C7)C)O)C |
| InChI | InChI=1S/C29H34O11/c1-13(30)39-27-12-24(2)19(18(33)23(35)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,40-28)20(27)17(32)21(24)34/h7,9,11,15,18-22,33-34H,6,8,10,12H2,1-5H3/t15-,18+,19+,20+,21-,22+,24-,25+,26-,27+,28+,29-/m1/s1 |
| InChI Key | OQWXSIPGIIEHTO-QYTMJQFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O11 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(1S,2R,5S,6S,10S,12R,13S,15S,16R,18S,19S)-18-acetyloxy-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/820a4550-8546-11ee-b2aa-b5e948cba701.jpg "2D Structure of methyl (2S)-2-[(1S,2R,5S,6S,10S,12R,13S,15S,16R,18S,19S)-18-acetyloxy-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.37% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.45% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.35% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.89% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.78% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.96% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.40% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.27% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.24% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 81.21% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.57% | 91.07% |
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.
| Khaya ivorensis |
| Khaya senegalensis |
| PubChem | 162925848 |
| LOTUS | LTS0240044 |
| wikiData | Q105197294 |