2,4-Hexadienedioic acid, (2Z,4Z)-
| Internal ID | 47b5c3d6-5b24-4f74-a4e0-edc852d0d6d7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | hexa-2,4-dienedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10) |
| InChI Key | TXXHDPDFNKHHGW-UHFFFAOYSA-N |
| Popularity | 313 references in papers |
| Molecular Formula | C6H6O4 |
| Molecular Weight | 142.11 g/mol |
| Exact Mass | 142.02660867 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| MFCD00085266 |
| SCHEMBL2726 |
| DTXSID8049674 |
| AKOS025243509 |
| SY011347 |
| FT-0651992 |
| FT-0693615 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8895 | 88.95% |
| Caco-2 | + | 0.8247 | 82.47% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9701 | 97.01% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein inhibitior | - | 0.9931 | 99.31% |
| P-glycoprotein substrate | - | 0.9969 | 99.69% |
| CYP3A4 substrate | - | 0.8018 | 80.18% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.9008 | 90.08% |
| CYP3A4 inhibition | - | 0.9554 | 95.54% |
| CYP2C9 inhibition | - | 0.9490 | 94.90% |
| CYP2C19 inhibition | - | 0.9773 | 97.73% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.9659 | 96.59% |
| CYP2C8 inhibition | - | 0.9905 | 99.05% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6156 | 61.56% |
| Carcinogenicity (trinary) | Non-required | 0.7191 | 71.91% |
| Eye corrosion | + | 0.8795 | 87.95% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7982 | 79.82% |
| Skin corrosion | + | 0.7401 | 74.01% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9404 | 94.04% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.5814 | 58.14% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5455 | 54.55% |
| Acute Oral Toxicity (c) | III | 0.7762 | 77.62% |
| Estrogen receptor binding | - | 0.9689 | 96.89% |
| Androgen receptor binding | - | 0.8753 | 87.53% |
| Thyroid receptor binding | - | 0.8577 | 85.77% |
| Glucocorticoid receptor binding | - | 0.9133 | 91.33% |
| Aromatase binding | - | 0.9185 | 91.85% |
| PPAR gamma | - | 0.8283 | 82.83% |
| Honey bee toxicity | - | 0.9230 | 92.30% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.8451 | 84.51% |
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 | 310 |
| LOTUS | LTS0170614 |
| wikiData | Q81976641 |