methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-1,11,16-trihydroxy-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate
| Internal ID | 0c66bfb9-4e95-421f-bb97-1570de134317 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-1,11,16-trihydroxy-5,8,12,14-tetramethyl-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/C36H46O16/c1-16(37)47-24(20-10-11-46-14-20)31(7)22-13-30(6)51-28-34(43)27(50-19(4)40)29(5)15-33(34,42)32(8,21(29)12-23(41)45-9)36(44,35(22,28)52-30)26(49-18(3)39)25(31)48-17(2)38/h10-11,14,21-22,24-28,42-44H,12-13,15H2,1-9H3/t21-,22+,24-,25-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35+,36-/m0/s1 |
| InChI Key | MZJZECSNGSORJV-QTOMNIMKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H46O16 |
| Molecular Weight | 734.70 g/mol |
| Exact Mass | 734.27858538 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-1,11,16-trihydroxy-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.12,5.03,7.03,11.012,16]octadecan-13-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/76ee4b50-8445-11ee-9de2-e79b4d2e8972.jpg "2D Structure of methyl 2-[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-1,11,16-trihydroxy-5,8,12,14-tetramethyl-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.55% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.44% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.17% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.79% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.03% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.89% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 86.05% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.43% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.37% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.88% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.42% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.49% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.33% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.29% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.03% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.68% | 82.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.37% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.11% | 97.25% |
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 | 163194081 |
| LOTUS | LTS0039902 |
| wikiData | Q105175699 |