(2S)-2-methyl-4-[(2S,6S,11R)-2,6,11-trihydroxy-11-[(2R,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2H-furan-5-one
| Internal ID | e7f730e2-837e-4cea-8fe7-b4727a4ea557 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[(2S,6S,11R)-2,6,11-trihydroxy-11-[(2R,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCC(CCCC(CC3=CC(OC3=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC[C@H]([C@@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCC[C@@H](CCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O)O |
| InChI | InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3/t25-,27-,28-,29+,30+,31-,32+,33+,34+/m0/s1 |
| InChI Key | ZZFFUICBXFIPAB-UHIYUDNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62O8 |
| Molecular Weight | 610.90 g/mol |
| Exact Mass | 610.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (2S)-2-methyl-4-[(2S,6S,11R)-2,6,11-trihydroxy-11-[(2R,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3839cc80-8584-11ee-8e8c-a55fcf3eb39e.jpg "2D Structure of (2S)-2-methyl-4-[(2S,6S,11R)-2,6,11-trihydroxy-11-[(2R,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-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 | 95.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.25% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.86% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.54% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.45% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.83% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.63% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.26% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.23% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.08% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 162955058 |
| LOTUS | LTS0102449 |
| wikiData | Q105386760 |