9Z,11E-Tetradecadienal
| Internal ID | c89f94c1-821b-4501-96b3-d77d7bb90dd2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (9Z,11E)-tetradeca-9,11-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,14H,2,7-13H2,1H3/b4-3+,6-5- |
| InChI Key | MDQSKCQQGXJOMN-ICWBMWKASA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C14H24O |
| Molecular Weight | 208.34 g/mol |
| Exact Mass | 208.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| (9Z,11E)-tetradeca-9,11-dienal |
| 75589-43-4 |
| (Z,E)-9,11-Tetradecadienal |
| SCHEMBL1300994 |
| LMFA06000183 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9333 | 93.33% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.6783 | 67.83% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5096 | 50.96% |
| P-glycoprotein inhibitior | - | 0.9515 | 95.15% |
| P-glycoprotein substrate | - | 0.8944 | 89.44% |
| CYP3A4 substrate | - | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8090 | 80.90% |
| CYP3A4 inhibition | - | 0.9752 | 97.52% |
| CYP2C9 inhibition | - | 0.9030 | 90.30% |
| CYP2C19 inhibition | - | 0.9406 | 94.06% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | + | 0.6041 | 60.41% |
| CYP2C8 inhibition | - | 0.9594 | 95.94% |
| CYP inhibitory promiscuity | - | 0.7596 | 75.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | + | 0.9942 | 99.42% |
| Eye irritation | + | 0.9765 | 97.65% |
| Skin irritation | + | 0.7457 | 74.57% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4374 | 43.74% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6268 | 62.68% |
| skin sensitisation | + | 0.9175 | 91.75% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9177 | 91.77% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5470 | 54.70% |
| Acute Oral Toxicity (c) | III | 0.9289 | 92.89% |
| Estrogen receptor binding | - | 0.6079 | 60.79% |
| Androgen receptor binding | - | 0.7106 | 71.06% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | - | 0.5457 | 54.57% |
| Aromatase binding | - | 0.5567 | 55.67% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.9459 | 94.59% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7443 | 74.43% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.01% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.41% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.34% | 97.29% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.42% | 86.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.74% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10750891 |
| LOTUS | LTS0207467 |
| wikiData | Q76415966 |