(2S)-4-[(2S)-2-hydroxy-9-[(2R,5S)-5-[(2S,5R)-5-[(1R,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
| Internal ID | 71e5881d-9763-467e-9aa3-4353c54a4294 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-4-[(2S)-2-hydroxy-9-[(2R,5S)-5-[(2S,5R)-5-[(1R,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C(CCC(C1CCC(O1)C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC[C@H]([C@H](CC[C@H]([C@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)CCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O)O |
| InChI | InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)32(40)20-21-33(41)34-23-24-36(45-34)35-22-19-30(44-35)17-14-11-9-10-13-16-29(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 | XPAKKKLOWFSUAV-GLAANIRESA-N |
| Popularity | 0 references 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 | 8.20 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(2S)-2-hydroxy-9-[(2R,5S)-5-[(2S,5R)-5-[(1R,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e5418d0-83ff-11ee-bf8d-495bb96749c4.jpg "2D Structure of (2S)-4-[(2S)-2-hydroxy-9-[(2R,5S)-5-[(2S,5R)-5-[(1R,4S,5R)-1,4,5-trihydroxypentadecyl]oxolan-2-yl]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 | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.04% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.99% | 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% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.30% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.14% | 97.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.23% | 93.18% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.88% | 92.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.37% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.90% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.81% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.50% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.46% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.69% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.63% | 90.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.45% | 80.33% |
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 emarginata |
| Annona mucosa |
| PubChem | 100988312 |
| LOTUS | LTS0250576 |
| wikiData | Q105338076 |