[(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] acetate
| Internal ID | de5eb5e4-8ee8-46a8-98e8-3ef679e4292b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | [(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)(C)O)OC(=O)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@](OC2=O)(C)O)OC(=O)C)O)O)O |
| InChI | InChI=1S/C37H66O9/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34-24-25-35(45-34)33(41)23-18-17-20-30(39)19-14-13-15-21-31(44-28(2)38)26-29-27-37(3,43)46-36(29)42/h27,30-35,39-41,43H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1 |
| InChI Key | MULMKVZTRRCCJX-VFHXHHDVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H66O9 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.47068368 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 8.20 |
| There are no found synonyms. |
![2D Structure of [(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a3592650-8414-11ee-82cd-738409d08f40.jpg "2D Structure of [(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] 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 | 99.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.99% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.32% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.84% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.14% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.39% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.79% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.36% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 85.05% | 89.76% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.69% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.01% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.75% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.54% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.25% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.21% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.68% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.75% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.33% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.14% | 91.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.66% | 98.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.62% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.46% | 94.80% |
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 | 44559052 |
| LOTUS | LTS0144160 |
| wikiData | Q105172523 |