[(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
| Internal ID | f5a3199f-22e7-4393-8162-e9f21cd73083 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23-,24+,27-,28-,29+,30-,31+/m0/s1 |
| InChI Key | XCCVRHOIHNXBNH-PMRLGCQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H36O9 |
| Molecular Weight | 552.60 g/mol |
| Exact Mass | 552.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a7259cf0-85ba-11ee-acaf-ad7bee3f7b84.jpg "2D Structure of [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate")
| 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 | 98.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.57% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.74% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.12% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.62% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.71% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.42% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.88% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.93% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.34% | 95.71% |
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.
| Atalantia buxifolia |
| PubChem | 162900150 |
| LOTUS | LTS0011263 |
| wikiData | Q105324892 |