[(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,17R,18R,20R,21S)-1,10,21-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] propanoate
| Internal ID | c6779867-f7b5-4aba-8143-8b7da3bd796a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,17R,18R,20R,21S)-1,10,21-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H48O17/c1-9-25(44)53-28-29(51-19(4)41)39(47)35-17-49-26(45)13-23(35)32(7)16-36(35,46)38(54-21(6)43,30(32)52-20(5)42)31-37(39)24(14-34(10-2,55-31)56-37)33(28,8)27(50-18(3)40)22-11-12-48-15-22/h11-12,15,23-24,27-31,46-47H,9-10,13-14,16-17H2,1-8H3/t23-,24-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+/m1/s1 |
| InChI Key | LBRJNMPQBAYDOU-UNBGJJFOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H48O17 |
| Molecular Weight | 788.80 g/mol |
| Exact Mass | 788.28915006 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,17R,18R,20R,21S)-1,10,21-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f9b9fc0-861b-11ee-b1c1-2333e741f236.jpg "2D Structure of [(1S,2S,3R,5S,7R,8R,9R,10R,11R,12S,17R,18R,20R,21S)-1,10,21-triacetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] propanoate")
| 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 | 98.98% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.38% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.76% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.09% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.49% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.07% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.67% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.73% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.38% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.23% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.25% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.76% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.36% | 99.23% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.42% | 95.00% |
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 | 163194077 |
| LOTUS | LTS0223726 |
| wikiData | Q105149589 |