(2S)-4-[(13S)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
| Internal ID | 12d7666c-ddc4-4a5c-90ee-2e262a5e9178 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-4-[(13S)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCCCC2=CC(OC2=O)C)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC[C@H]([C@@H]1CC[C@@H](O1)[C@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O |
| InChI | InChI=1S/C37H68O5/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33+,34-,35-,36+/m0/s1 |
| InChI Key | UXILAQXAZFVOFT-ACHINCKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H68O5 |
| Molecular Weight | 592.90 g/mol |
| Exact Mass | 592.50667527 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 12.90 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(13S)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/9599ef70-85cc-11ee-a258-831c3cbea1f8.jpg "2D Structure of (2S)-4-[(13S)-13-hydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-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 | 97.22% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.45% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.34% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.28% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.78% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.63% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.97% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.82% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.65% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.22% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.75% | 92.88% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.37% | 93.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.82% | 83.82% |
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 reticulata |
| Annona squamosa |
| PubChem | 154497646 |
| LOTUS | LTS0124112 |
| wikiData | Q105181965 |