Oxalocrotonate
| Internal ID | 381ea970-982f-46f0-958e-decff98bfa8a |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | (E)-5-oxohex-2-enedioic acid |
| SMILES (Canonical) | C(C=CC(=O)O)C(=O)C(=O)O |
| SMILES (Isomeric) | C(/C=C/C(=O)O)C(=O)C(=O)O |
| InChI | InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1+ |
| InChI Key | OOEDHTCVMHDXRH-HNQUOIGGSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C6H6O5 |
| Molecular Weight | 158.11 g/mol |
| Exact Mass | 158.02152329 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 4-oxalocrotonic acid |
| 2-Hexenedioic acid, 5-oxo- |
| 31540-68-8 |
| SCHEMBL50417 |
| SCHEMBL1332991 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7051 | 70.51% |
| Caco-2 | - | 0.5193 | 51.93% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8199 | 81.99% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | - | 0.9936 | 99.36% |
| P-glycoprotein substrate | - | 0.9915 | 99.15% |
| CYP3A4 substrate | - | 0.7704 | 77.04% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.9504 | 95.04% |
| CYP2C9 inhibition | - | 0.9451 | 94.51% |
| CYP2C19 inhibition | - | 0.9625 | 96.25% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.9527 | 95.27% |
| CYP2C8 inhibition | - | 0.9791 | 97.91% |
| CYP inhibitory promiscuity | - | 0.9761 | 97.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6611 | 66.11% |
| Carcinogenicity (trinary) | Non-required | 0.6990 | 69.90% |
| Eye corrosion | + | 0.8638 | 86.38% |
| Eye irritation | + | 0.9926 | 99.26% |
| Skin irritation | + | 0.5926 | 59.26% |
| Skin corrosion | + | 0.5431 | 54.31% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9235 | 92.35% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5620 | 56.20% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5349 | 53.49% |
| Acute Oral Toxicity (c) | III | 0.7937 | 79.37% |
| Estrogen receptor binding | - | 0.9756 | 97.56% |
| Androgen receptor binding | - | 0.7411 | 74.11% |
| Thyroid receptor binding | - | 0.9143 | 91.43% |
| Glucocorticoid receptor binding | - | 0.9012 | 90.12% |
| Aromatase binding | - | 0.9036 | 90.36% |
| PPAR gamma | - | 0.8973 | 89.73% |
| Honey bee toxicity | - | 0.9244 | 92.44% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.4384 | 43.84% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.70% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.65% | 99.17% |
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 | 5773667 |
| LOTUS | LTS0234960 |
| wikiData | Q105195312 |