(2S)-2-methyl-4-[(8R,9S,13R)-8,9,13-trihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxotridecyl]-2H-furan-5-one
| Internal ID | 6527b1a7-c6e8-4061-97b0-4679078aaef4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[(8R,9S,13R)-8,9,13-trihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxotridecyl]-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCC(=O)CCC2=CC(OC2=O)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@@H](CCC[C@@H]([C@@H](CCCCC(=O)CCC2=C[C@@H](OC2=O)C)O)O)O)O |
| InChI | InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-12-18-31(39)33-23-24-34(43-33)32(40)20-15-19-30(38)29(37)17-14-13-16-28(36)22-21-27-25-26(2)42-35(27)41/h25-26,29-34,37-40H,3-24H2,1-2H3/t26-,29+,30-,31-,32+,33+,34-/m0/s1 |
| InChI Key | VOXWAHYPXDTYMF-NSTWBPGMSA-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) | 134.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (2S)-2-methyl-4-[(8R,9S,13R)-8,9,13-trihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxotridecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/7f23fd10-8767-11ee-acd8-e9b32c6886be.jpg "2D Structure of (2S)-2-methyl-4-[(8R,9S,13R)-8,9,13-trihydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxotridecyl]-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 | 97.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.54% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.47% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.50% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.97% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.34% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.89% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.81% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.55% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.53% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.82% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.41% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.40% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.60% | 94.66% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.04% | 93.31% |
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.
| Disepalum plagioneurum |
| PubChem | 162952128 |
| LOTUS | LTS0098890 |
| wikiData | Q105290521 |