(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid
| Internal ID | 92ea52a8-0ca1-4c49-bc1d-9835063a21fe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives |
| IUPAC Name | (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27NO8/c1-4-6-7-9-19(27)21-17-11-14-10-15(8-5-2)26(18(23(31)32)12-20(28)29)13-16(14)22(30)25(17,3)34-24(21)33/h5,8,10-11,13,18H,4,6-7,9,12H2,1-3H3,(H,28,29)(H,31,32)/b8-5+/t18-,25-/m1/s1 |
| InChI Key | JKTFAORQBJNZHV-YUBPUAFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27NO8 |
| Molecular Weight | 469.50 g/mol |
| Exact Mass | 469.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.50 |
| (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid |
![2D Structure of (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/80cbc010-867f-11ee-8583-cd67e28b3977.jpg "2D Structure of (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[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 | 99.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.18% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.47% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.23% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.93% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.36% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.10% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.69% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.80% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.02% | 94.45% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.09% | 80.00% |
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.
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| There are no matching plants. |
| PubChem | 10766717 |
| LOTUS | LTS0237403 |
| wikiData | Q105130518 |