(2S)-4-[(2S)-2-hydroxy-9-[(2S,5R)-5-[(1S,6S,7R)-1,6,7-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
| Internal ID | 01b87740-61bc-40e0-bba0-9e6ebcda4b67 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-4-[(2S)-2-hydroxy-9-[(2S,5R)-5-[(1S,6S,7R)-1,6,7-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C(CCCCC(C1CCC(O1)CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC[C@H]([C@H](CCCC[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/C35H64O7/c1-3-4-5-6-7-8-12-15-20-31(37)32(38)21-16-17-22-33(39)34-24-23-30(42-34)19-14-11-9-10-13-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30-,31+,32-,33-,34+/m0/s1 |
| InChI Key | RQLJYFJCJLGTPE-PIFBZMHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H64O7 |
| Molecular Weight | 596.90 g/mol |
| Exact Mass | 596.46520438 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(2S)-2-hydroxy-9-[(2S,5R)-5-[(1S,6S,7R)-1,6,7-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a5fb2060-8275-11ee-a360-71bc71f7221d.jpg "2D Structure of (2S)-4-[(2S)-2-hydroxy-9-[(2S,5R)-5-[(1S,6S,7R)-1,6,7-trihydroxyheptadecyl]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 | 98.28% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.55% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.76% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.54% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.36% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.20% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.74% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.44% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.15% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.16% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.00% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.58% | 85.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.50% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.88% | 89.63% |
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 | 162990386 |
| LOTUS | LTS0219943 |
| wikiData | Q105243385 |