(2S)-2-methyl-4-[(2R,5S,11R)-2,5,11-trihydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one
| Internal ID | 12b34570-9026-402d-8fbf-feebf6ad5587 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[(2R,5S,11R)-2,5,11-trihydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCC=CCCC(C1CCC(O1)C(CCCCCC(CCC(CC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC[C@@H](CC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-33(40)35-25-26-36(44-35)34(41)22-19-16-17-20-31(38)23-24-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31-,32+,33+,34+,35+,36+/m0/s1 |
| InChI Key | ZXBUVBRADYBBEK-CCZPMLKRSA-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,5S,11R)-2,5,11-trihydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/accce900-86a6-11ee-93bc-5dc71e6031b9.jpg "2D Structure of (2S)-2-methyl-4-[(2R,5S,11R)-2,5,11-trihydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]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 | 98.18% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.62% | 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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.79% | 89.63% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.57% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.52% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.82% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.06% | 85.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.23% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.51% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.57% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.12% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.97% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.21% | 90.71% |
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 montana |
| PubChem | 163002689 |
| LOTUS | LTS0063983 |
| wikiData | Q105385382 |