(2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2S,5R)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
| Internal ID | 3350efd3-2e6f-429a-9425-956f088f99ee |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2S,5R)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC=CCCC(C1CCC(O1)C(CCC(CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC/C=C\CC[C@@H]([C@H]1CC[C@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31+,32+,33-,34+,35+,36-/m0/s1 |
| InChI Key | XHKLAUPULLMCQU-BSHVIDIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H66O7 |
| Molecular Weight | 622.90 g/mol |
| Exact Mass | 622.48085444 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2S,5R)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3f244da0-867b-11ee-b76f-d36d36696d8c.jpg "2D Structure of (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2S,5R)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-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 | 98.04% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.72% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.07% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.52% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.33% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.53% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.23% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.07% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.37% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.12% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.22% | 92.86% |
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 | 163027455 |
| LOTUS | LTS0148870 |
| wikiData | Q105328157 |