6-Methoxyindoline-2,3-dione
| Internal ID | b6e51261-0e0d-47df-8d91-ae8641f2640b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 6-methoxy-1H-indole-2,3-dione |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C(=O)C(=O)N2 |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)C(=O)C(=O)N2 |
| InChI | InChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12) |
| InChI Key | MOJHIZLOKWRPIS-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C9H7NO3 |
| Molecular Weight | 177.16 g/mol |
| Exact Mass | 177.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6-Methoxyisatin |
| 52351-75-4 |
| 6-methoxy-1H-indole-2,3-dione |
| 6-Methoxy-2,3-dioxyindole |
| 6-methoxy-2,3-dihydro-1H-indole-2,3-dione |
| MFCD00667731 |
| 6-Methoxylisatin |
| 6-methoxy-isatin |
| 6-Methoxyindole-2,3-dione |
| AQ-143/11651884 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8481 | 84.81% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7674 | 76.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9513 | 95.13% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9252 | 92.52% |
| P-glycoprotein inhibitior | - | 0.9768 | 97.68% |
| P-glycoprotein substrate | - | 0.9176 | 91.76% |
| CYP3A4 substrate | - | 0.5462 | 54.62% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.9286 | 92.86% |
| CYP2C9 inhibition | - | 0.7822 | 78.22% |
| CYP2C19 inhibition | - | 0.9258 | 92.58% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | + | 0.9053 | 90.53% |
| CYP2C8 inhibition | - | 0.9535 | 95.35% |
| CYP inhibitory promiscuity | - | 0.6855 | 68.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8683 | 86.83% |
| Carcinogenicity (trinary) | Non-required | 0.5021 | 50.21% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | + | 0.9877 | 98.77% |
| Skin irritation | - | 0.8381 | 83.81% |
| Skin corrosion | - | 0.9722 | 97.22% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8354 | 83.54% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.5710 | 57.10% |
| skin sensitisation | - | 0.9342 | 93.42% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5975 | 59.75% |
| Acute Oral Toxicity (c) | III | 0.7638 | 76.38% |
| Estrogen receptor binding | - | 0.7809 | 78.09% |
| Androgen receptor binding | + | 0.6948 | 69.48% |
| Thyroid receptor binding | - | 0.5900 | 59.00% |
| Glucocorticoid receptor binding | - | 0.7429 | 74.29% |
| Aromatase binding | + | 0.5404 | 54.04% |
| PPAR gamma | - | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5743 | 57.43% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.89% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.24% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.15% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.03% | 91.07% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.25% | 96.67% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.03% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.39% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.76% | 96.00% |
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