4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-6-oxotridecyl]-2-methyl-2H-furan-5-one
| Internal ID | 78dfc2d5-211c-4093-8a47-d438ee4c7a0e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-6-oxotridecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCC(CC2=CC(OC2=O)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCC(CC2=CC(OC2=O)C)O)O)O |
| InChI | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3 |
| InChI Key | KPQOLLIDVTVJGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62O7 |
| Molecular Weight | 594.90 g/mol |
| Exact Mass | 594.44955431 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-6-oxotridecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-213-dihydroxy-13-5-1-hydroxytridecyloxolan-2-yl-6-oxotridecyl-2-methyl-2h-furan-5-one.jpg "2D Structure of 4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-6-oxotridecyl]-2-methyl-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 | 97.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.08% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.91% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.79% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.35% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.00% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.72% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.61% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.14% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.54% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.47% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.75% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.86% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.82% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.40% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.24% | 89.63% |
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 | 85174462 |
| LOTUS | LTS0009051 |
| wikiData | Q105144332 |