(3R,5R)-5-[(11S)-11-hydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
| Internal ID | e487824e-dc52-4346-8ffa-90dfb6d45a24 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (3R,5R)-5-[(11S)-11-hydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H](CCCCCC(=O)CCCC[C@@H]2C[C@@H](C(=O)O2)CC(=O)C)O)O |
| InChI | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28-,30+,31-,32-,33-,34+/m0/s1 |
| InChI Key | PAFMHAFYJMTISR-RYBGGNMSSA-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) | 110.00 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (3R,5R)-5-[(11S)-11-hydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e7c06fc0-8543-11ee-afb2-1f37db17b2cf.jpg "2D Structure of (3R,5R)-5-[(11S)-11-hydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-5-oxoundecyl]-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 | 97.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.37% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.64% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.93% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.43% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.92% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.14% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.05% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.22% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.87% | 92.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.51% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.22% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.08% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.00% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.48% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.28% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.13% | 95.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.03% | 95.92% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.94% | 96.77% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.39% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.03% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.73% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.42% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.08% | 98.33% |
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 squamosa |
| PubChem | 154497515 |
| LOTUS | LTS0078982 |
| wikiData | Q105204492 |