9Z,11Z-Hexadecadienal
| Internal ID | b19b5dc5-45f9-40a4-950b-d20e12de47cf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (9Z,11Z)-hexadeca-9,11-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/h5-8,16H,2-4,9-15H2,1H3/b6-5-,8-7- |
| InChI Key | YLYWMNJAJOQSGH-ISTTXYCBSA-N |
| Popularity | 4 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 |
| RefChem:108277 |
| (9z,11z)-hexadeca-9,11-dienal |
| 74728-46-4 |
| SCHEMBL1300148 |
| CHEBI:196162 |
| LMFA06000225 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9140 | 91.40% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6886 | 68.86% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4711 | 47.11% |
| P-glycoprotein inhibitior | - | 0.9093 | 90.93% |
| P-glycoprotein substrate | - | 0.8929 | 89.29% |
| CYP3A4 substrate | - | 0.6381 | 63.81% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8090 | 80.90% |
| CYP3A4 inhibition | - | 0.9791 | 97.91% |
| CYP2C9 inhibition | - | 0.9259 | 92.59% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9662 | 96.62% |
| CYP1A2 inhibition | + | 0.7881 | 78.81% |
| CYP2C8 inhibition | - | 0.9515 | 95.15% |
| CYP inhibitory promiscuity | - | 0.8093 | 80.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.7102 | 71.02% |
| Eye corrosion | + | 0.9924 | 99.24% |
| Eye irritation | + | 0.9540 | 95.40% |
| Skin irritation | + | 0.8698 | 86.98% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5191 | 51.91% |
| skin sensitisation | + | 0.9027 | 90.27% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.9177 | 91.77% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.7147 | 71.47% |
| Acute Oral Toxicity (c) | III | 0.8534 | 85.34% |
| Estrogen receptor binding | - | 0.6054 | 60.54% |
| Androgen receptor binding | - | 0.5971 | 59.71% |
| Thyroid receptor binding | + | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | - | 0.5812 | 58.12% |
| Aromatase binding | - | 0.7310 | 73.10% |
| PPAR gamma | + | 0.8568 | 85.68% |
| Honey bee toxicity | - | 0.9786 | 97.86% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9470 | 94.70% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.31% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.71% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.46% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.87% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.06% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.91% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.27% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.01% | 89.34% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.42% | 86.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.23% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.18% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.74% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44256585 |
| LOTUS | LTS0001822 |
| wikiData | Q105350392 |