2-(9a-Methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid
| Internal ID | 08336b23-7938-4b4d-85f2-971eb98c2da7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 2-(9a-methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO8/c1-4-6-7-8-9-11-21(29)23-19-13-16-12-17(10-5-2)28(20(25(33)34)14-22(30)31)15-18(16)24(32)27(19,3)36-26(23)35/h5,10,12-13,15,20H,4,6-9,11,14H2,1-3H3,(H,30,31)(H,33,34) |
| InChI Key | HUIJYERZPWDBIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31NO8 |
| Molecular Weight | 497.50 g/mol |
| Exact Mass | 497.20496695 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 2-(9a-Methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-9a-methyl-3-octanoyl-29-dioxo-6-prop-1-enylfuro32-gisoquinolin-7-ylbutanedioic-acid.jpg "2D Structure of 2-(9a-Methyl-3-octanoyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid")
| 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 | 99.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.36% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.80% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.11% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.11% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.21% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.97% | 85.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.05% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.47% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.69% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.13% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.06% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.43% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85252783 |
| LOTUS | LTS0121084 |
| wikiData | Q104168406 |