9,11,13-Tetradecatrienal
| Internal ID | f20b1e51-1b67-4802-986d-5dc3385d4d17 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | tetradeca-9,11,13-trienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-6,14H,1,7-13H2 |
| InChI Key | JABQZEDFZXKPOY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H22O |
| Molecular Weight | 206.32 g/mol |
| Exact Mass | 206.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| SCHEMBL812843 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.8780 | 87.80% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.6052 | 60.52% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7639 | 76.39% |
| P-glycoprotein inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein substrate | - | 0.9441 | 94.41% |
| CYP3A4 substrate | - | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7745 | 77.45% |
| CYP3A4 inhibition | - | 0.9566 | 95.66% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.9130 | 91.30% |
| CYP2D6 inhibition | - | 0.9722 | 97.22% |
| CYP1A2 inhibition | - | 0.5807 | 58.07% |
| CYP2C8 inhibition | - | 0.9545 | 95.45% |
| CYP inhibitory promiscuity | - | 0.8113 | 81.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6693 | 66.93% |
| Eye corrosion | + | 0.9965 | 99.65% |
| Eye irritation | + | 0.9738 | 97.38% |
| Skin irritation | + | 0.7532 | 75.32% |
| Skin corrosion | - | 0.8612 | 86.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8778 | 87.78% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7171 | 71.71% |
| Acute Oral Toxicity (c) | III | 0.8421 | 84.21% |
| Estrogen receptor binding | - | 0.5323 | 53.23% |
| Androgen receptor binding | - | 0.6518 | 65.18% |
| Thyroid receptor binding | - | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.7045 | 70.45% |
| Aromatase binding | - | 0.5418 | 54.18% |
| PPAR gamma | + | 0.6273 | 62.73% |
| Honey bee toxicity | - | 0.5630 | 56.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7957 | 79.57% |
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 |
|---|---|---|---|---|
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 90.53% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.66% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.11% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.53% | 83.82% |
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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| There are no matching plants. |
| PubChem | 72732141 |
| LOTUS | LTS0023777 |
| wikiData | Q105123654 |