(2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one
| Internal ID | 0533e8e3-df7d-45d8-8133-81afb5c73791 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C(CCCCC1CCC(O1)C2CCC(O2)C(CCCCCC(CC3=CC(OC3=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCC(C(CCCC[C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)[C@H](CCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O)O |
| InChI | InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31?,32?,33-,34-,35-,36-/m0/s1 |
| InChI Key | CXWUDOBKRFRXAX-CQJKIULQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H66O8 |
| Molecular Weight | 638.90 g/mol |
| Exact Mass | 638.47576906 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/0b9248b0-8771-11ee-94f9-d5e37157fe18.jpg "2D Structure of (2S)-4-[(2R,8S)-8-[(2S,5S)-5-[(2S,5R)-5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-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 | 96.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.90% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.36% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.76% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.54% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.87% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.27% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.04% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.01% | 92.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.33% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.30% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.28% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.94% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.88% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.65% | 96.47% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.45% | 80.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.24% | 92.88% |
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 |
| PubChem | 102513080 |
| LOTUS | LTS0096280 |
| wikiData | Q104972170 |