(E)-Oct-3-enoic acid
| Internal ID | fe338cff-1264-4653-8648-5fdd360acc3c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E)-oct-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/b6-5+ |
| InChI Key | IWPOSDLLFZKGOW-AATRIKPKSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C8H14O2 |
| Molecular Weight | 142.20 g/mol |
| Exact Mass | 142.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 5163-67-7 |
| oct-3-enoic acid |
| trans-3-octenoic acid |
| 3-Octenoic acid, (3E)- |
| 3E-octenoic acid |
| (E)-3-Octenoic acid |
| trans-beta-octenoic acid |
| (3E)-3-octenoic acid |
| 3F5ID1X5WH |
| C8:1n-5 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.9107 | 91.07% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.7619 | 76.19% |
| OATP1B3 inhibitior | - | 0.2528 | 25.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein inhibitior | - | 0.9883 | 98.83% |
| P-glycoprotein substrate | - | 0.9682 | 96.82% |
| CYP3A4 substrate | - | 0.6993 | 69.93% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9498 | 94.98% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.9521 | 95.21% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | + | 0.7540 | 75.40% |
| CYP2C8 inhibition | - | 0.9688 | 96.88% |
| CYP inhibitory promiscuity | - | 0.9592 | 95.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6035 | 60.35% |
| Carcinogenicity (trinary) | Non-required | 0.7613 | 76.13% |
| Eye corrosion | + | 0.9843 | 98.43% |
| Eye irritation | + | 0.9794 | 97.94% |
| Skin irritation | + | 0.8932 | 89.32% |
| Skin corrosion | + | 0.6250 | 62.50% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7860 | 78.60% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | + | 0.8025 | 80.25% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8112 | 81.12% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6636 | 66.36% |
| Estrogen receptor binding | - | 0.9593 | 95.93% |
| Androgen receptor binding | - | 0.8478 | 84.78% |
| Thyroid receptor binding | - | 0.8476 | 84.76% |
| Glucocorticoid receptor binding | - | 0.8515 | 85.15% |
| Aromatase binding | - | 0.8987 | 89.87% |
| PPAR gamma | - | 0.7397 | 73.97% |
| Honey bee toxicity | - | 0.9962 | 99.62% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.09% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.64% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.28% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.36% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.94% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |