methyl (2R)-2-[(1S,2R,5S,6S,10S,12S,13S,15S,16R,18S,19S)-6-(furan-3-yl)-15,18-dihydroxy-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 | aacc0125-0487-4d98-9738-1ff0ee3a1882 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | methyl (2R)-2-[(1S,2R,5S,6S,10S,12S,13S,15S,16R,18S,19S)-6-(furan-3-yl)-15,18-dihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O10/c1-22-11-25(33)18(15(29)19(22)31)27-13(24(25,3)17(22)16(30)21(32)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)37-27/h6,8,10,13,16-20,30-31,33H,5,7,9,11H2,1-4H3/t13-,16-,17+,18+,19-,20+,22-,23+,24-,25+,26+,27+/m1/s1 |
| InChI Key | SZIDPCXTWHHMAY-QRFMDZCZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H32O10 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(1S,2R,5S,6S,10S,12S,13S,15S,16R,18S,19S)-6-(furan-3-yl)-15,18-dihydroxy-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/d3df6a50-8733-11ee-aed3-1b3c51e33efe.jpg "2D Structure of methyl (2R)-2-[(1S,2R,5S,6S,10S,12S,13S,15S,16R,18S,19S)-6-(furan-3-yl)-15,18-dihydroxy-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 | 98.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.46% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.24% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.13% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.66% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.32% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.74% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.12% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.85% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.95% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.58% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.04% | 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.
| Khaya grandifoliola |
| Khaya senegalensis |
| PubChem | 163057649 |
| LOTUS | LTS0082796 |
| wikiData | Q105264138 |