2-Oxonioacetate
| Internal ID | 23c198af-df8e-4359-a2f8-d6d71a2e3c1a |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Alpha hydroxy acids and derivatives |
| IUPAC Name | 2-oxonioacetate |
| SMILES (Canonical) | C(C(=O)[O-])[OH2+] |
| SMILES (Isomeric) | C(C(=O)[O-])[OH2+] |
| InChI | InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) |
| InChI Key | AEMRFAOFKBGASW-UHFFFAOYSA-N |
| Popularity | 119 references in papers |
| Molecular Formula | C2H4O3 |
| Molecular Weight | 76.05 g/mol |
| Exact Mass | 76.016043985 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -2.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8970 | 89.70% |
| Caco-2 | - | 0.6701 | 67.01% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7821 | 78.21% |
| OATP2B1 inhibitior | - | 0.8663 | 86.63% |
| OATP1B1 inhibitior | + | 0.9541 | 95.41% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9557 | 95.57% |
| P-glycoprotein inhibitior | - | 0.9865 | 98.65% |
| P-glycoprotein substrate | - | 0.9966 | 99.66% |
| CYP3A4 substrate | - | 0.7889 | 78.89% |
| CYP2C9 substrate | + | 0.5665 | 56.65% |
| CYP2D6 substrate | - | 0.8907 | 89.07% |
| CYP3A4 inhibition | - | 0.9809 | 98.09% |
| CYP2C9 inhibition | - | 0.9498 | 94.98% |
| CYP2C19 inhibition | - | 0.9637 | 96.37% |
| CYP2D6 inhibition | - | 0.9646 | 96.46% |
| CYP1A2 inhibition | - | 0.8959 | 89.59% |
| CYP2C8 inhibition | - | 0.9906 | 99.06% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5940 | 59.40% |
| Carcinogenicity (trinary) | Non-required | 0.7500 | 75.00% |
| Eye corrosion | + | 0.9849 | 98.49% |
| Eye irritation | + | 0.9730 | 97.30% |
| Skin irritation | + | 0.8089 | 80.89% |
| Skin corrosion | + | 0.8728 | 87.28% |
| Ames mutagenesis | - | 0.7970 | 79.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8261 | 82.61% |
| Micronuclear | - | 0.8241 | 82.41% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7972 | 79.72% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | III | 0.7219 | 72.19% |
| Estrogen receptor binding | - | 0.9364 | 93.64% |
| Androgen receptor binding | - | 0.9250 | 92.50% |
| Thyroid receptor binding | - | 0.8858 | 88.58% |
| Glucocorticoid receptor binding | - | 0.8970 | 89.70% |
| Aromatase binding | - | 0.8606 | 86.06% |
| PPAR gamma | - | 0.8756 | 87.56% |
| Honey bee toxicity | - | 0.9514 | 95.14% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8899 | 88.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
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