2,4,5-Trioxy-phenylglyoxylsaure
| Internal ID | 6b8e3a2f-ffc6-4628-a1f4-aa91d906a97f |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Hydroxyquinols and derivatives |
| IUPAC Name | 2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6O6/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2,9-11H,(H,13,14) |
| InChI Key | KUHLZEYBXZHTEY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H6O6 |
| Molecular Weight | 198.13 g/mol |
| Exact Mass | 198.01643791 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8052 | 80.52% |
| Caco-2 | - | 0.7994 | 79.94% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7223 | 72.23% |
| OATP2B1 inhibitior | - | 0.7177 | 71.77% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein substrate | - | 0.9889 | 98.89% |
| CYP3A4 substrate | - | 0.8064 | 80.64% |
| CYP2C9 substrate | - | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8915 | 89.15% |
| CYP3A4 inhibition | - | 0.9004 | 90.04% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9830 | 98.30% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.9670 | 96.70% |
| CYP2C8 inhibition | - | 0.9696 | 96.96% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7797 | 77.97% |
| Carcinogenicity (trinary) | Non-required | 0.7476 | 74.76% |
| Eye corrosion | - | 0.9356 | 93.56% |
| Eye irritation | + | 0.9947 | 99.47% |
| Skin irritation | + | 0.8055 | 80.55% |
| Skin corrosion | - | 0.7375 | 73.75% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9010 | 90.10% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.7589 | 75.89% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5690 | 56.90% |
| Acute Oral Toxicity (c) | III | 0.6738 | 67.38% |
| Estrogen receptor binding | - | 0.6438 | 64.38% |
| Androgen receptor binding | - | 0.6162 | 61.62% |
| Thyroid receptor binding | - | 0.6934 | 69.34% |
| Glucocorticoid receptor binding | + | 0.6100 | 61.00% |
| Aromatase binding | - | 0.7275 | 72.75% |
| PPAR gamma | - | 0.6859 | 68.59% |
| Honey bee toxicity | - | 0.9600 | 96.00% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 | 95.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.32% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.98% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 81.65% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.12% | 98.95% |
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 | 101304441 |
| LOTUS | LTS0182540 |
| wikiData | Q105146152 |