(2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5R)-5-[(E)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
| Internal ID | 45aa542c-3d94-4ea4-b834-edc239f29139 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5R)-5-[(E)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCC=CCCC(C1CCC(O1)C(CCCCCCC(CCCC(CC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC/C=C/CCC([C@H]1CC[C@@H](O1)[C@@H](CCCCCCC(CCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-18-15-14-16-20-31(38)21-19-22-32(39)28-30-27-29(2)43-37(30)42/h12-13,27,29,31-36,38-41H,3-11,14-26,28H2,1-2H3/b13-12+/t29-,31?,32+,33?,34+,35+,36+/m0/s1 |
| InChI Key | MYIILGWLOBYDNH-RYPUCEBVSA-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 | 8.90 |
| There are no found synonyms. |
![2D Structure of (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5R)-5-[(E)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/50ca0360-8643-11ee-a81a-6b8c21212395.jpg "2D Structure of (2S)-2-methyl-4-[(2R,13R)-2,6,13-trihydroxy-13-[(2R,5R)-5-[(E)-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 | 98.07% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.46% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.42% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.76% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.54% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.57% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.39% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.30% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.61% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.71% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.90% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.13% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.12% | 91.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.95% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.03% | 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.
| Xylopia aromatica |
| PubChem | 101682170 |
| LOTUS | LTS0117005 |
| wikiData | Q105174936 |