(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid
| Internal ID | 02caa508-23da-43ad-bd7a-3dd4a7ef42be |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alanine 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]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO6/c1-5-7-8-10-19(26)20-18-12-15-11-16(9-6-2)25(14(3)22(28)29)13-17(15)21(27)24(18,4)31-23(20)30/h6,9,11-14H,5,7-8,10H2,1-4H3,(H,28,29)/b9-6+/t14-,24-/m1/s1 |
| InChI Key | XMFXGIQZMVOSTB-RFQKKGPASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO6 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.40 |
| (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic 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]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1a619e70-86f6-11ee-9d73-cfdda8a5fa0f.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]propanoic 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 | 98.86% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.33% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.93% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.23% | 95.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.97% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.68% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.05% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.00% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.37% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.20% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.80% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.21% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.14% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.45% | 92.86% |
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 | 10812303 |
| LOTUS | LTS0073146 |
| wikiData | Q105330748 |