(2S)-2-methyl-4-[(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
| Internal ID | 65c3b574-85ee-4814-9b68-8ceac86b7cec |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@H](CCCC[C@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| InChI | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32-,33-,34-/m0/s1 |
| InChI Key | XNODZYPOIPVPRF-BGXDYLHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H64O7 |
| Molecular Weight | 596.90 g/mol |
| Exact Mass | 596.46520438 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of (2S)-2-methyl-4-[(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/8d756540-8590-11ee-87bd-5f62bd33ff27.jpg "2D Structure of (2S)-2-methyl-4-[(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(1R)-1-hydroxytridecyl]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 | 97.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.74% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.29% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.71% | 92.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.99% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.15% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.46% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.45% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.92% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.45% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.00% | 99.23% |
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 | 154496154 |
| LOTUS | LTS0218302 |
| wikiData | Q105331820 |