Z,Z)-4-oxo-2,5-hetpadienedioic acid
| Internal ID | 5c32e88d-1a10-465a-b64c-a050f67db84c |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | (2Z,5Z)-4-oxohepta-2,5-dienedioic acid |
| SMILES (Canonical) | C(=CC(=O)O)C(=O)C=CC(=O)O |
| SMILES (Isomeric) | C(=C\C(=O)O)\C(=O)/C=C\C(=O)O |
| InChI | InChI=1S/C7H6O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H,(H,9,10)(H,11,12)/b3-1-,4-2- |
| InChI Key | FORGRSMNOFWNBO-CCAGOZQPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H6O5 |
| Molecular Weight | 170.12 g/mol |
| Exact Mass | 170.02152329 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9042 | 90.42% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8319 | 83.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9755 | 97.55% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | - | 0.9880 | 98.80% |
| P-glycoprotein substrate | - | 0.9956 | 99.56% |
| CYP3A4 substrate | - | 0.7988 | 79.88% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.9394 | 93.94% |
| CYP2C9 inhibition | - | 0.9449 | 94.49% |
| CYP2C19 inhibition | - | 0.9653 | 96.53% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.9692 | 96.92% |
| CYP2C8 inhibition | - | 0.9887 | 98.87% |
| CYP inhibitory promiscuity | - | 0.9809 | 98.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5945 | 59.45% |
| Carcinogenicity (trinary) | Non-required | 0.7162 | 71.62% |
| Eye corrosion | + | 0.7879 | 78.79% |
| Eye irritation | + | 0.9864 | 98.64% |
| Skin irritation | + | 0.7751 | 77.51% |
| Skin corrosion | + | 0.5726 | 57.26% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9271 | 92.71% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5511 | 55.11% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4795 | 47.95% |
| Acute Oral Toxicity (c) | III | 0.7903 | 79.03% |
| Estrogen receptor binding | - | 0.9279 | 92.79% |
| Androgen receptor binding | - | 0.7839 | 78.39% |
| Thyroid receptor binding | - | 0.9046 | 90.46% |
| Glucocorticoid receptor binding | - | 0.8244 | 82.44% |
| Aromatase binding | - | 0.8967 | 89.67% |
| PPAR gamma | - | 0.8060 | 80.60% |
| Honey bee toxicity | - | 0.9126 | 91.26% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9700 | 97.00% |
| Fish aquatic toxicity | + | 0.7325 | 73.25% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 92907798 |
| LOTUS | LTS0094838 |
| wikiData | Q77377544 |