(2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
| Internal ID | 2f716e46-dc99-42ae-b56f-d4114e57243d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C1CCC(O1)C2CC(C(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2C[C@H]([C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O)O |
| InChI | InChI=1S/C37H66O8/c1-3-4-5-6-7-11-14-17-20-30(39)33-22-23-34(44-33)35-26-32(41)36(45-35)31(40)21-18-15-12-9-8-10-13-16-19-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1 |
| InChI Key | NNTXABWKPQWPML-ZIJWQAAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H66O8 |
| Molecular Weight | 638.90 g/mol |
| Exact Mass | 638.47576906 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6f650420-83d8-11ee-8176-79b53edd5f7f.jpg "2D Structure of (2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2S,3R,5R)-3-hydroxy-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.00% | 85.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.91% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.65% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.96% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.80% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.75% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.35% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.08% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.52% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.76% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.45% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.97% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.14% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.07% | 80.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.76% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.70% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.45% | 97.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
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 | 163194201 |
| LOTUS | LTS0142980 |
| wikiData | Q105182317 |