2-Octenal, (2Z)-
| Internal ID | 04cf2c37-57f8-432b-a8bc-11d986fec799 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | (Z)-oct-2-enal |
| SMILES (Canonical) | CCCCCC=CC=O |
| SMILES (Isomeric) | CCCCC/C=C\C=O |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6- |
| InChI Key | LVBXEMGDVWVTGY-SREVYHEPSA-N |
| Popularity | 61 references in papers |
| Molecular Formula | C8H14O |
| Molecular Weight | 126.20 g/mol |
| Exact Mass | 126.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| (Z)-Oct-2-enal |
| cis-2-Octenal |
| (z)-2-octenal |
| 2-Octenal, (Z)- |
| 20664-46-4 |
| UNII-4KO8L0782M |
| 4KO8L0782M |
| oct-2-enal |
| EINECS 243-954-5 |
| 2-(Z)-Octenal |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9442 | 94.42% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.4699 | 46.99% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.7959 | 79.59% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9325 | 93.25% |
| P-glycoprotein inhibitior | - | 0.9895 | 98.95% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.6650 | 66.50% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.9909 | 99.09% |
| CYP2C9 inhibition | - | 0.9288 | 92.88% |
| CYP2C19 inhibition | - | 0.9386 | 93.86% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | + | 0.7147 | 71.47% |
| CYP2C8 inhibition | - | 0.9464 | 94.64% |
| CYP inhibitory promiscuity | - | 0.7350 | 73.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.5964 | 59.64% |
| Eye corrosion | + | 0.9910 | 99.10% |
| Eye irritation | + | 0.9816 | 98.16% |
| Skin irritation | + | 0.9425 | 94.25% |
| Skin corrosion | - | 0.7641 | 76.41% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6130 | 61.30% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | + | 0.9575 | 95.75% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5832 | 58.32% |
| Acute Oral Toxicity (c) | III | 0.7461 | 74.61% |
| Estrogen receptor binding | - | 0.8607 | 86.07% |
| Androgen receptor binding | - | 0.6934 | 69.34% |
| Thyroid receptor binding | - | 0.7471 | 74.71% |
| Glucocorticoid receptor binding | - | 0.6601 | 66.01% |
| Aromatase binding | - | 0.8151 | 81.51% |
| PPAR gamma | - | 0.6698 | 66.98% |
| Honey bee toxicity | - | 0.9840 | 98.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6953 | 69.53% |
| Fish aquatic toxicity | + | 0.9535 | 95.35% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.93% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.42% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.28% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.29% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.65% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.22% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.09% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.30% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.85% | 94.73% |
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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