Methyl 7-(2-hydroxyethyl)-6,9a-dimethyl-3-(2-methyloctanoyl)-2,9-dioxofuro[3,2-g]isoquinoline-4-carboxylate
| Internal ID | 24fe740a-4c0e-4e58-acfb-ad9fb50eecb6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | methyl 7-(2-hydroxyethyl)-6,9a-dimethyl-3-(2-methyloctanoyl)-2,9-dioxofuro[3,2-g]isoquinoline-4-carboxylate |
| SMILES (Canonical) | CCCCCCC(C)C(=O)C1=C2C(=C3C=C(N(C=C3C(=O)C2(OC1=O)C)CCO)C)C(=O)OC |
| SMILES (Isomeric) | CCCCCCC(C)C(=O)C1=C2C(=C3C=C(N(C=C3C(=O)C2(OC1=O)C)CCO)C)C(=O)OC |
| InChI | InChI=1S/C26H33NO7/c1-6-7-8-9-10-15(2)22(29)20-21-19(24(31)33-5)17-13-16(3)27(11-12-28)14-18(17)23(30)26(21,4)34-25(20)32/h13-15,28H,6-12H2,1-5H3 |
| InChI Key | DUAOHJBNXYSKOY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO7 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of Methyl 7-(2-hydroxyethyl)-6,9a-dimethyl-3-(2-methyloctanoyl)-2,9-dioxofuro[3,2-g]isoquinoline-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e61b4610-856a-11ee-8341-270aa5f3c6b7.jpg "2D Structure of Methyl 7-(2-hydroxyethyl)-6,9a-dimethyl-3-(2-methyloctanoyl)-2,9-dioxofuro[3,2-g]isoquinoline-4-carboxylate")
| 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 | 99.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.48% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.13% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.20% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.09% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.38% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.26% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.65% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.87% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.25% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.28% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.41% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.59% | 91.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.19% | 100.00% |
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.
| Aegiceras corniculatum |
| PubChem | 85351350 |
| LOTUS | LTS0052836 |
| wikiData | Q104989126 |