[(1S,2S,3R,5S,7R,8S,9R,10R,11R,12S,17R,18R,20R,21S)-1-acetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-9,10,11,20-tetrahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate
| Internal ID | 1580217e-7de4-4533-9420-b28589c31b7d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [(1S,2S,3R,5S,7R,8S,9R,10R,11R,12S,17R,18R,20R,21S)-1-acetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-9,10,11,20-tetrahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H42O15/c1-7-29-11-20-28(6,24(45-15(2)35)18-8-9-43-12-18)22(39)23(40)34(42)30-14-44-21(38)10-19(30)27(5)13-31(30,41)33(47-17(4)37,25(27)46-16(3)36)26(48-29)32(20,34)49-29/h8-9,12,19-20,22-26,39-42H,7,10-11,13-14H2,1-6H3/t19-,20-,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33+,34+/m1/s1 |
| InChI Key | RFROFFXVDZAGOH-YLSMUFOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H42O15 |
| Molecular Weight | 690.70 g/mol |
| Exact Mass | 690.25237063 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5S,7R,8S,9R,10R,11R,12S,17R,18R,20R,21S)-1-acetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-9,10,11,20-tetrahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cf9c1180-8643-11ee-9015-59e7ad335f45.jpg "2D Structure of [(1S,2S,3R,5S,7R,8S,9R,10R,11R,12S,17R,18R,20R,21S)-1-acetyloxy-8-[(S)-acetyloxy(furan-3-yl)methyl]-5-ethyl-9,10,11,20-tetrahydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-21-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 | 97.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.02% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.61% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.47% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.80% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.37% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.31% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.90% | 97.28% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.56% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.08% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.42% | 90.00% |
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 | 163185752 |
| LOTUS | LTS0078024 |
| wikiData | Q105235558 |