(2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(1S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
| Internal ID | d3f422f7-92c6-47d0-9d6e-cf193c381144 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(1S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCC(C(CC=CCCC(C1CCC(O1)CCCCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCC(C(CC=CCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| InChI | InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/t27-,29+,30+,31?,32?,33-,34-/m0/s1 |
| InChI Key | DMJPRIIHIZGOBN-XSXGYOMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62O7 |
| Molecular Weight | 594.90 g/mol |
| Exact Mass | 594.44955431 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(1S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a67926e0-8538-11ee-a9f2-b35a493cdb47.jpg "2D Structure of (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(1S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-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 | 97.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.12% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.52% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.64% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.81% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.80% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.50% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.46% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.54% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.84% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.60% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.20% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.66% | 90.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.06% | 95.58% |
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 muricata |
| PubChem | 163029930 |
| LOTUS | LTS0054887 |
| wikiData | Q104985116 |