(3R,5R)-5-[(7S,13R)-7,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
| Internal ID | 4f11f483-0830-406e-814c-7c0a36590ece |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (3R,5R)-5-[(7S,13R)-7,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(CCCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC[C@H](CCCCCC[C@@H]2C[C@@H](C(=O)O2)CC(=O)C)O)O)O |
| InChI | InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3/t30-,31-,32+,33+,34+,35+,36+/m0/s1 |
| InChI Key | JQYLOYZQPAYVNC-IUPUHKSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H68O7 |
| Molecular Weight | 624.90 g/mol |
| Exact Mass | 624.49650450 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of (3R,5R)-5-[(7S,13R)-7,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/34d0c7c0-8642-11ee-a243-d77ae730ed72.jpg "2D Structure of (3R,5R)-5-[(7S,13R)-7,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-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 | 97.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.31% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.44% | 97.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.28% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.87% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.22% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.89% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.80% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.50% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.38% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.27% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.83% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.77% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.24% | 85.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.10% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.80% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.28% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.73% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.69% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.77% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.45% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.40% | 92.08% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.34% | 97.50% |
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 | 101949514 |
| LOTUS | LTS0204051 |
| wikiData | Q105133754 |