(10E,12Z)-10,12-Hexadecadienal
| Internal ID | 851e5119-b6b8-4aeb-8c8b-e6aeff7a5534 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (10E,12Z)-hexadeca-10,12-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+ |
| InChI Key | OSFASEAZCNYZBW-SCFJQAPRSA-N |
| Popularity | 57 references in papers |
| Molecular Formula | C16H28O |
| Molecular Weight | 236.39 g/mol |
| Exact Mass | 236.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| Bombykal |
| 63024-98-6 |
| 10E,12Z-Hexadecadienal |
| (10e,12z)-hexadecadienal |
| 10,12-Hexadecadienal, (E,Z)- |
| (10E,12Z)-10,12-Hexadecadienal |
| 69977-23-7 |
| (Z,E)-10,12-Hexadecadienal |
| (e,z)-10,12-hexadecadienal |
| SCHEMBL831111 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8852 | 88.52% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.7503 | 75.03% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6266 | 62.66% |
| P-glycoprotein inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein substrate | - | 0.8954 | 89.54% |
| CYP3A4 substrate | - | 0.6305 | 63.05% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8090 | 80.90% |
| CYP3A4 inhibition | - | 0.9739 | 97.39% |
| CYP2C9 inhibition | - | 0.9205 | 92.05% |
| CYP2C19 inhibition | - | 0.9404 | 94.04% |
| CYP2D6 inhibition | - | 0.9682 | 96.82% |
| CYP1A2 inhibition | + | 0.6762 | 67.62% |
| CYP2C8 inhibition | - | 0.9561 | 95.61% |
| CYP inhibitory promiscuity | - | 0.7960 | 79.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | + | 0.9917 | 99.17% |
| Eye irritation | + | 0.9566 | 95.66% |
| Skin irritation | + | 0.7767 | 77.67% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6863 | 68.63% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6066 | 60.66% |
| skin sensitisation | + | 0.9154 | 91.54% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8510 | 85.10% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6404 | 64.04% |
| Acute Oral Toxicity (c) | III | 0.8918 | 89.18% |
| Estrogen receptor binding | - | 0.5786 | 57.86% |
| Androgen receptor binding | - | 0.7365 | 73.65% |
| Thyroid receptor binding | + | 0.6485 | 64.85% |
| Glucocorticoid receptor binding | - | 0.6141 | 61.41% |
| Aromatase binding | - | 0.6438 | 64.38% |
| PPAR gamma | + | 0.8411 | 84.11% |
| Honey bee toxicity | - | 0.9607 | 96.07% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8814 | 88.14% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.99% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.42% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.14% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.49% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.80% | 97.29% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.42% | 86.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.32% | 90.17% |
| 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!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10922550 |
| LOTUS | LTS0225839 |
| wikiData | Q27458261 |