4-Heptenoic acid
| Internal ID | 53c7dccc-25b1-42a6-a2b2-794459e1ba64 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E)-hept-4-enoic acid |
| SMILES (Canonical) | CCC=CCCC(=O)O |
| SMILES (Isomeric) | CC/C=C/CCC(=O)O |
| InChI | InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3+ |
| InChI Key | KFXPOIKSDYRVKS-ONEGZZNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H12O2 |
| Molecular Weight | 128.17 g/mol |
| Exact Mass | 128.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 4-heptenoic acid |
| 51193-78-3 |
| (E)-4-Heptenoic acid |
| 4-Heptenoic acid, (4E)- |
| UNII-72KLY44M4A |
| gamma-heptenoic acid |
| 72KLY44M4A |
| (4E)-4-heptenoic acid |
| EINECS 257-044-0 |
| C7:1n-3 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8379 | 83.79% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6160 | 61.60% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.8141 | 81.41% |
| OATP1B3 inhibitior | - | 0.2579 | 25.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8954 | 89.54% |
| P-glycoprotein inhibitior | - | 0.9903 | 99.03% |
| P-glycoprotein substrate | - | 0.9844 | 98.44% |
| CYP3A4 substrate | - | 0.7493 | 74.93% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9440 | 94.40% |
| CYP2C9 inhibition | - | 0.9094 | 90.94% |
| CYP2C19 inhibition | - | 0.9717 | 97.17% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | + | 0.6216 | 62.16% |
| CYP2C8 inhibition | - | 0.9842 | 98.42% |
| CYP inhibitory promiscuity | - | 0.9588 | 95.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6435 | 64.35% |
| Carcinogenicity (trinary) | Non-required | 0.6635 | 66.35% |
| Eye corrosion | + | 0.9532 | 95.32% |
| Eye irritation | + | 0.9537 | 95.37% |
| Skin irritation | + | 0.7514 | 75.14% |
| Skin corrosion | - | 0.7017 | 70.17% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7777 | 77.77% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | + | 0.8140 | 81.40% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7219 | 72.19% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8020 | 80.20% |
| Acute Oral Toxicity (c) | IV | 0.6395 | 63.95% |
| Estrogen receptor binding | - | 0.9794 | 97.94% |
| Androgen receptor binding | - | 0.9416 | 94.16% |
| Thyroid receptor binding | - | 0.8995 | 89.95% |
| Glucocorticoid receptor binding | - | 0.8595 | 85.95% |
| Aromatase binding | - | 0.8801 | 88.01% |
| PPAR gamma | - | 0.7095 | 70.95% |
| Honey bee toxicity | - | 0.9877 | 98.77% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7885 | 78.85% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.01% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.53% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.14% | 97.00% |
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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