(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
| Internal ID | a11d6168-509c-433f-b9f9-db44d847bed2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one |
| SMILES (Canonical) | CCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3CC(C(=O)O3)CC(=O)C)O)O |
| SMILES (Isomeric) | CCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)O)O |
| InChI | InChI=1S/C35H62O7/c1-3-4-5-6-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-8-7-9-11-14-17-28-25-27(24-26(2)36)35(39)40-28/h27-34,37-38H,3-25H2,1-2H3/t27-,28-,29+,30-,31-,32-,33-,34-/m1/s1 |
| InChI Key | MKIFKXKPNJUPLF-NHIIKKEHSA-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) | 102.00 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4b14dd80-8258-11ee-b875-2f90df60cb39.jpg "2D Structure of (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.41% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.71% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.56% | 85.94% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.43% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.65% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.15% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.64% | 92.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.02% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.41% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.97% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.84% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.54% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.43% | 98.33% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.36% | 80.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.35% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.88% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.87% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.85% | 89.63% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.72% | 95.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.69% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.45% | 95.89% |
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 | 163037936 |
| LOTUS | LTS0225419 |
| wikiData | Q105166009 |