(7-Methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl propanoate
| Internal ID | 6ea21c0e-6e0d-4cc5-aa2c-1b66b18e69d7 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H15NO5/c1-4-11(17)21-7-10-12-9(5-6-16-10)13(18)8(2)15(20-3)14(12)19/h5-6H,4,7H2,1-3H3 |
| InChI Key | FTZHNXCJCPFETB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H15NO5 |
| Molecular Weight | 289.28 g/mol |
| Exact Mass | 289.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 82.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5866 | 58.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7160 | 71.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9362 | 93.62% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7817 | 78.17% |
| BSEP inhibitior | + | 0.6750 | 67.50% |
| P-glycoprotein inhibitior | - | 0.8370 | 83.70% |
| P-glycoprotein substrate | - | 0.7409 | 74.09% |
| CYP3A4 substrate | + | 0.5725 | 57.25% |
| CYP2C9 substrate | - | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | + | 0.6893 | 68.93% |
| CYP2C9 inhibition | - | 0.5279 | 52.79% |
| CYP2C19 inhibition | + | 0.6057 | 60.57% |
| CYP2D6 inhibition | - | 0.8632 | 86.32% |
| CYP1A2 inhibition | + | 0.7215 | 72.15% |
| CYP2C8 inhibition | + | 0.7123 | 71.23% |
| CYP inhibitory promiscuity | + | 0.8674 | 86.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6337 | 63.37% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8178 | 81.78% |
| Skin irritation | - | 0.8361 | 83.61% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6860 | 68.60% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7304 | 73.04% |
| Acute Oral Toxicity (c) | III | 0.6253 | 62.53% |
| Estrogen receptor binding | + | 0.7665 | 76.65% |
| Androgen receptor binding | + | 0.5556 | 55.56% |
| Thyroid receptor binding | - | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | + | 0.6299 | 62.99% |
| Aromatase binding | + | 0.5829 | 58.29% |
| PPAR gamma | + | 0.5392 | 53.92% |
| Honey bee toxicity | - | 0.9353 | 93.53% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7869 | 78.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.01% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.17% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.96% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.89% | 99.23% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.74% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.18% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.89% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11129995 |
| LOTUS | LTS0019830 |
| wikiData | Q105001472 |