[12,13-Diacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-11-yl] 2-methylpropanoate
| Internal ID | 2b5884ff-9953-43d1-88e4-788e51a36d44 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [12,13-diacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-11-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C23C(C(CCC24C56COC(=O)CC5C7(CC6(C1(C7OC(=O)C)OC(=O)C)OC(O4)(O3)C)C)(C)C(C8=COC=C8)OC(=O)C)CC(=O)OC |
| SMILES (Isomeric) | CC(C)C(=O)OC1C23C(C(CCC24C56COC(=O)CC5C7(CC6(C1(C7OC(=O)C)OC(=O)C)OC(O4)(O3)C)C)(C)C(C8=COC=C8)OC(=O)C)CC(=O)OC |
| InChI | InChI=1S/C39H48O16/c1-19(2)29(45)51-31-38-25(15-26(43)46-9)32(6,28(49-20(3)40)23-10-13-47-16-23)11-12-36(38)35-18-48-27(44)14-24(35)33(7)17-37(35,54-34(8,53-36)55-38)39(31,52-22(5)42)30(33)50-21(4)41/h10,13,16,19,24-25,28,30-31H,11-12,14-15,17-18H2,1-9H3 |
| InChI Key | PLNWCPKDDIKITN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H48O16 |
| Molecular Weight | 772.80 g/mol |
| Exact Mass | 772.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [12,13-Diacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-11-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/234c82b0-8642-11ee-9f27-89b2c1ee8ef0.jpg "2D Structure of [12,13-Diacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-11-yl] 2-methylpropanoate")
| 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 | 99.65% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.09% | 94.80% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 93.67% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.96% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.98% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.97% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.89% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.61% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.60% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.11% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.66% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.56% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.18% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.80% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.36% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.18% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.84% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.33% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.09% | 85.30% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.16% | 92.88% |
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.
| Pseudocedrela kotschyi |
| PubChem | 22748170 |
| LOTUS | LTS0070436 |
| wikiData | Q105211070 |