(Z)-2-Decenal
| Internal ID | 21d7e346-494a-40b3-8488-87adb1da18f1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | (Z)-dec-2-enal |
| SMILES (Canonical) | CCCCCCCC=CC=O |
| SMILES (Isomeric) | CCCCCCC/C=C\C=O |
| InChI | InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8- |
| InChI Key | MMFCJPPRCYDLLZ-HJWRWDBZSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| (Z)-dec-2-enal |
| 2497-25-8 |
| 2-Decenal, (Z)- |
| 2-Decenal, (2Z)- |
| SLD7VH2N1Z |
| (2Z)-DEC-2-ENAL |
| 2-DECENAL |
| NSC-20747 |
| cis-2-decenal |
| 2Z-Decenal |
| 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 | + | 0.9722 | 97.22% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.5260 | 52.60% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8298 | 82.98% |
| OATP1B3 inhibitior | + | 0.9016 | 90.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | - | 0.9856 | 98.56% |
| P-glycoprotein substrate | - | 0.9369 | 93.69% |
| CYP3A4 substrate | - | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.9911 | 99.11% |
| CYP2C9 inhibition | - | 0.9285 | 92.85% |
| CYP2C19 inhibition | - | 0.9519 | 95.19% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | + | 0.7244 | 72.44% |
| CYP2C8 inhibition | - | 0.9364 | 93.64% |
| CYP inhibitory promiscuity | - | 0.7617 | 76.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6467 | 64.67% |
| Eye corrosion | + | 0.9927 | 99.27% |
| Eye irritation | + | 0.9885 | 98.85% |
| Skin irritation | + | 0.9187 | 91.87% |
| Skin corrosion | - | 0.8516 | 85.16% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4415 | 44.15% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5059 | 50.59% |
| skin sensitisation | + | 0.9648 | 96.48% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9954 | 99.54% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5841 | 58.41% |
| Acute Oral Toxicity (c) | III | 0.8135 | 81.35% |
| Estrogen receptor binding | - | 0.8488 | 84.88% |
| Androgen receptor binding | - | 0.6443 | 64.43% |
| Thyroid receptor binding | - | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | - | 0.6795 | 67.95% |
| Aromatase binding | - | 0.8459 | 84.59% |
| PPAR gamma | + | 0.6565 | 65.65% |
| Honey bee toxicity | - | 0.9842 | 98.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.9253 | 92.53% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.99% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.61% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.72% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.73% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.46% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.41% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.30% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.79% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.46% | 97.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.42% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.04% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.00% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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