[(1R)-3,13-dihydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate
| Internal ID | 90bc94ed-02dd-4d2a-9537-4c2aff8a99b1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | [(1R)-3,13-dihydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCCCCCC(CCC2=CC(OC2=O)C)O)O)OC(=O)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCCCCCCC(CCC2=CC(OC2=O)C)O)O)OC(=O)C)O |
| InChI | InChI=1S/C39H70O8/c1-4-5-6-7-8-9-10-14-17-20-23-35(43)36-26-27-37(47-36)38(46-31(3)40)29-34(42)22-19-16-13-11-12-15-18-21-33(41)25-24-32-28-30(2)45-39(32)44/h28,30,33-38,41-43H,4-27,29H2,1-3H3/t30?,33?,34?,35-,36+,37+,38+/m0/s1 |
| InChI Key | BIODFBOSASJNMO-ATEGIRMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H70O8 |
| Molecular Weight | 667.00 g/mol |
| Exact Mass | 666.50706919 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 10.40 |
| There are no found synonyms. |
![2D Structure of [(1R)-3,13-dihydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ba1cc740-8772-11ee-a6f3-373089199033.jpg "2D Structure of [(1R)-3,13-dihydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-(2-methyl-5-oxo-2H-furan-4-yl)pentadecyl] acetate")
| 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 | 98.84% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.80% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.98% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.52% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.39% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 87.26% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.10% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.39% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.88% | 94.80% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.31% | 92.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.23% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.17% | 95.89% |
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 | 102273625 |
| LOTUS | LTS0190414 |
| wikiData | Q104400007 |