2-Methyl-6-methylsulfanylisoquinoline-3,5,8-trione
| Internal ID | ef11f10b-f9ca-4c3f-ace5-c7a5f9cc9c40 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 2-methyl-6-methylsulfanylisoquinoline-3,5,8-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9NO3S/c1-12-5-7-6(3-10(12)14)11(15)9(16-2)4-8(7)13/h3-5H,1-2H3 |
| InChI Key | FQUMKAMMIHTWOX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H9NO3S |
| Molecular Weight | 235.26 g/mol |
| Exact Mass | 235.03031432 g/mol |
| Topological Polar Surface Area (TPSA) | 79.80 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.8342 | 83.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6344 | 63.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8758 | 87.58% |
| P-glycoprotein inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein substrate | - | 0.8540 | 85.40% |
| CYP3A4 substrate | - | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | + | 0.6625 | 66.25% |
| CYP2C9 inhibition | + | 0.6360 | 63.60% |
| CYP2C19 inhibition | + | 0.6928 | 69.28% |
| CYP2D6 inhibition | - | 0.8422 | 84.22% |
| CYP1A2 inhibition | + | 0.8461 | 84.61% |
| CYP2C8 inhibition | - | 0.9594 | 95.94% |
| CYP inhibitory promiscuity | + | 0.8125 | 81.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4547 | 45.47% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.7012 | 70.12% |
| Skin irritation | - | 0.7851 | 78.51% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7813 | 78.13% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7054 | 70.54% |
| Nephrotoxicity | + | 0.6884 | 68.84% |
| Acute Oral Toxicity (c) | III | 0.6762 | 67.62% |
| Estrogen receptor binding | - | 0.6489 | 64.89% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | - | 0.6958 | 69.58% |
| Glucocorticoid receptor binding | - | 0.5560 | 55.60% |
| Aromatase binding | - | 0.6289 | 62.89% |
| PPAR gamma | - | 0.7645 | 76.45% |
| Honey bee toxicity | - | 0.8549 | 85.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8114 | 81.14% |
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 | 96.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.09% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.56% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.29% | 94.42% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.80% | 95.52% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.89% | 93.40% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.80% | 96.67% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.57% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23427448 |
| LOTUS | LTS0207463 |
| wikiData | Q104999889 |