(3S)-3-ethyl-3-methoxy-1H-indol-2-one
| Internal ID | a3050ca0-96de-4828-8189-8600619dcead |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (3S)-3-ethyl-3-methoxy-1H-indol-2-one |
| SMILES (Canonical) | CCC1(C2=CC=CC=C2NC1=O)OC |
| SMILES (Isomeric) | CC[C@@]1(C2=CC=CC=C2NC1=O)OC |
| InChI | InChI=1S/C11H13NO2/c1-3-11(14-2)8-6-4-5-7-9(8)12-10(11)13/h4-7H,3H2,1-2H3,(H,12,13)/t11-/m0/s1 |
| InChI Key | ICBZGIGZAFEKFH-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13NO2 |
| Molecular Weight | 191.23 g/mol |
| Exact Mass | 191.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6960 | 69.60% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6254 | 62.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8898 | 88.98% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9208 | 92.08% |
| CYP3A4 substrate | - | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.7910 | 79.10% |
| CYP3A4 inhibition | + | 0.5573 | 55.73% |
| CYP2C9 inhibition | - | 0.6199 | 61.99% |
| CYP2C19 inhibition | - | 0.5411 | 54.11% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | + | 0.8110 | 81.10% |
| CYP2C8 inhibition | - | 0.8446 | 84.46% |
| CYP inhibitory promiscuity | + | 0.7764 | 77.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5987 | 59.87% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.6417 | 64.17% |
| Skin irritation | - | 0.7863 | 78.63% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8000 | 80.00% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.5129 | 51.29% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.8069 | 80.69% |
| Acute Oral Toxicity (c) | III | 0.6284 | 62.84% |
| Estrogen receptor binding | - | 0.8623 | 86.23% |
| Androgen receptor binding | + | 0.5509 | 55.09% |
| Thyroid receptor binding | - | 0.6416 | 64.16% |
| Glucocorticoid receptor binding | - | 0.9652 | 96.52% |
| Aromatase binding | - | 0.7668 | 76.68% |
| PPAR gamma | - | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.9345 | 93.45% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6256 | 62.56% |
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 | 94.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.53% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.22% | 98.59% |
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 | 163078767 |
| LOTUS | LTS0141779 |
| wikiData | Q105110897 |