Indole-3-glyoxylic acid
| Internal ID | ac88fbff-3048-4501-a9d4-247b6e4e38e6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives |
| IUPAC Name | 2-(1H-indol-3-yl)-2-oxoacetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14) |
| InChI Key | DWLVFWDCSFTDOD-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C10H7NO3 |
| Molecular Weight | 189.17 g/mol |
| Exact Mass | 189.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 70.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 1477-49-2 |
| Indole-3-glyoxylic acid |
| 2-(1H-indol-3-yl)-2-oxoacetic acid |
| 1H-Indol-3-yl(oxo)acetic acid |
| 1H-Indole-3-acetic acid, alpha-oxo- |
| 3-Indolylglyoxylic acid |
| .beta.-Indolylglyoxylic acid |
| 1H-INDOLE-3-ACETIC ACID, .ALPHA.-OXO- |
| CHEMBL57285 |
| 34U8W7RF8Q |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5933 | 59.33% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6598 | 65.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9403 | 94.03% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein inhibitior | - | 0.9821 | 98.21% |
| P-glycoprotein substrate | - | 0.9657 | 96.57% |
| CYP3A4 substrate | - | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.9680 | 96.80% |
| CYP2C9 inhibition | - | 0.8626 | 86.26% |
| CYP2C19 inhibition | - | 0.8700 | 87.00% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.6159 | 61.59% |
| CYP2C8 inhibition | - | 0.7881 | 78.81% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.5843 | 58.43% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | + | 0.9521 | 95.21% |
| Skin irritation | - | 0.6365 | 63.65% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8403 | 84.03% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6073 | 60.73% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.4280 | 42.80% |
| Estrogen receptor binding | - | 0.6778 | 67.78% |
| Androgen receptor binding | - | 0.6168 | 61.68% |
| Thyroid receptor binding | - | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.6628 | 66.28% |
| Aromatase binding | + | 0.6634 | 66.34% |
| PPAR gamma | + | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.4453 | 44.53% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.21% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.90% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.14% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.34% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.00% | 92.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.35% | 88.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.79% | 95.56% |
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 | 73863 |
| LOTUS | LTS0166825 |
| wikiData | Q72483010 |