(Z)-2-chloropentadec-2-enal
| Internal ID | 31d0a470-945a-4da8-a317-b00bd5248e55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals |
| IUPAC Name | (Z)-2-chloropentadec-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(16)14-17/h13-14H,2-12H2,1H3/b15-13- |
| InChI Key | IRHIZTZZOIVEPB-SQFISAMPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H27ClO |
| Molecular Weight | 258.83 g/mol |
| Exact Mass | 258.1750432 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8609 | 86.09% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3511 | 35.11% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8682 | 86.82% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6816 | 68.16% |
| P-glycoprotein inhibitior | - | 0.8875 | 88.75% |
| P-glycoprotein substrate | - | 0.9315 | 93.15% |
| CYP3A4 substrate | - | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.9810 | 98.10% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.8517 | 85.17% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | + | 0.6828 | 68.28% |
| CYP2C8 inhibition | - | 0.9018 | 90.18% |
| CYP inhibitory promiscuity | - | 0.6846 | 68.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5188 | 51.88% |
| Carcinogenicity (trinary) | Non-required | 0.6347 | 63.47% |
| Eye corrosion | + | 0.9500 | 95.00% |
| Eye irritation | + | 0.8904 | 89.04% |
| Skin irritation | + | 0.6654 | 66.54% |
| Skin corrosion | + | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | + | 0.9543 | 95.43% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5356 | 53.56% |
| Acute Oral Toxicity (c) | IV | 0.5924 | 59.24% |
| Estrogen receptor binding | - | 0.6187 | 61.87% |
| Androgen receptor binding | - | 0.8572 | 85.72% |
| Thyroid receptor binding | + | 0.6989 | 69.89% |
| Glucocorticoid receptor binding | - | 0.5745 | 57.45% |
| Aromatase binding | - | 0.6288 | 62.88% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.9817 | 98.17% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8263 | 82.63% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.65% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.59% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.45% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.56% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.40% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.20% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.70% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.42% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.52% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.78% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.67% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.40% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23427724 |
| LOTUS | LTS0005514 |
| wikiData | Q105118842 |