Squamostatin E
| Internal ID | 49bef696-f288-4513-b55d-d640b6394934 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCCCC3=CC(OC3=O)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCCCC3=CC(OC3=O)C)O)O)O |
| InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 |
| InChI Key | VZEPVAAWZDUQLP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H66O7 |
| Molecular Weight | 622.90 g/mol |
| Exact Mass | 622.48085444 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 9.70 |
| 4-Desoxycherimolin 2 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.89% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.83% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.53% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.99% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.84% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.43% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.14% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.81% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.58% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.56% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.48% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.05% | 92.88% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.43% | 96.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.22% | 85.94% |
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.
| Annona glabra |
| Annona squamosa |
| PubChem | 75054698 |
| LOTUS | LTS0019229 |
| wikiData | Q105110824 |