(2E,4E)-octa-2,4,7-trienal
| Internal ID | 819b7aeb-a675-45ee-8116-de7b24881d4a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | (2E,4E)-octa-2,4,7-trienal |
| SMILES (Canonical) | C=CCC=CC=CC=O |
| SMILES (Isomeric) | C=CC/C=C/C=C/C=O |
| InChI | InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h2,4-8H,1,3H2/b5-4+,7-6+ |
| InChI Key | VEIAVWGDUXTGOR-YTXTXJHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10O |
| Molecular Weight | 122.16 g/mol |
| Exact Mass | 122.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.8952 | 89.52% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3554 | 35.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8985 | 89.85% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.9857 | 98.57% |
| CYP3A4 substrate | - | 0.6936 | 69.36% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.9581 | 95.81% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.8970 | 89.70% |
| CYP2D6 inhibition | - | 0.9691 | 96.91% |
| CYP1A2 inhibition | - | 0.7644 | 76.44% |
| CYP2C8 inhibition | - | 0.9736 | 97.36% |
| CYP inhibitory promiscuity | - | 0.8178 | 81.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7283 | 72.83% |
| Carcinogenicity (trinary) | Non-required | 0.6309 | 63.09% |
| Eye corrosion | + | 1.0000 | 100.00% |
| Eye irritation | + | 0.9963 | 99.63% |
| Skin irritation | + | 0.9275 | 92.75% |
| Skin corrosion | + | 0.9687 | 96.87% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7808 | 78.08% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.9533 | 95.33% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6730 | 67.30% |
| Acute Oral Toxicity (c) | I | 0.3954 | 39.54% |
| Estrogen receptor binding | - | 0.8408 | 84.08% |
| Androgen receptor binding | - | 0.7160 | 71.60% |
| Thyroid receptor binding | - | 0.7122 | 71.22% |
| Glucocorticoid receptor binding | - | 0.7064 | 70.64% |
| Aromatase binding | - | 0.7198 | 71.98% |
| PPAR gamma | - | 0.7807 | 78.07% |
| Honey bee toxicity | - | 0.7109 | 71.09% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7128 | 71.28% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.94% | 95.56% |
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compound!
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| PubChem | 15612468 |
| LOTUS | LTS0230943 |
| wikiData | Q105284607 |