(2S)-4-[(2S)-2-hydroxy-9-[(2R,5R)-5-[(Z,1S,4R,5S)-1,4,5-trihydroxynonadec-8-enyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
| Internal ID | 9037e93f-6151-4bf8-ab92-7f40068f6383 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-4-[(2S)-2-hydroxy-9-[(2R,5R)-5-[(Z,1S,4R,5S)-1,4,5-trihydroxynonadec-8-enyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC=CCCC(C(CCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC/C=C\CC[C@@H]([C@@H](CC[C@@H]([C@H]1CC[C@H](O1)CCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-15-13-14-17-20-31(38)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31-,32+,33-,34+,35-,36+/m0/s1 |
| InChI Key | OOKJEMBYFZCLNC-UKVAJOFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H66O7 |
| Molecular Weight | 622.90 g/mol |
| Exact Mass | 622.48085444 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(2S)-2-hydroxy-9-[(2R,5R)-5-[(Z,1S,4R,5S)-1,4,5-trihydroxynonadec-8-enyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/481e5d10-8266-11ee-987c-c53f196de57a.jpg "2D Structure of (2S)-4-[(2S)-2-hydroxy-9-[(2R,5R)-5-[(Z,1S,4R,5S)-1,4,5-trihydroxynonadec-8-enyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one")
| 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 | 98.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.58% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.15% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.36% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.12% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.11% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.43% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.77% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.90% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.51% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.35% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.28% | 95.58% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.03% | 92.88% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.00% | 85.94% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.66% | 90.24% |
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 squamosa |
| PubChem | 163004078 |
| LOTUS | LTS0163868 |
| wikiData | Q105195423 |