(2E,6Z,9Z)-2-Methyl-2,6,9-icosatrienal
| Internal ID | 7d8dbeb6-6a82-41cc-bc95-558a52ce3fb9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22/h12-13,15-16,19-20H,3-11,14,17-18H2,1-2H3/b13-12-,16-15-,21-19+ |
| InChI Key | GDOJBHVTKJOBGY-AFKKWEQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H36O |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.276615768 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| (2E,6Z,9Z)-2-methylicosa-2,6,9-trienal |
| CHEMBL480064 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.7677 | 76.77% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.3038 | 30.38% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.6847 | 68.47% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein inhibitior | - | 0.6996 | 69.96% |
| P-glycoprotein substrate | - | 0.8543 | 85.43% |
| CYP3A4 substrate | - | 0.5653 | 56.53% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | - | 0.9778 | 97.78% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9464 | 94.64% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | + | 0.5225 | 52.25% |
| CYP2C8 inhibition | - | 0.8808 | 88.08% |
| CYP inhibitory promiscuity | - | 0.6469 | 64.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5861 | 58.61% |
| Eye corrosion | + | 0.8917 | 89.17% |
| Eye irritation | + | 0.8435 | 84.35% |
| Skin irritation | + | 0.8111 | 81.11% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8233 | 82.33% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | + | 0.9652 | 96.52% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4764 | 47.64% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | + | 0.6144 | 61.44% |
| Androgen receptor binding | - | 0.8456 | 84.56% |
| Thyroid receptor binding | + | 0.7042 | 70.42% |
| Glucocorticoid receptor binding | - | 0.7271 | 72.71% |
| Aromatase binding | - | 0.6795 | 67.95% |
| PPAR gamma | + | 0.8490 | 84.90% |
| Honey bee toxicity | - | 0.9752 | 97.52% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8428 | 84.28% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 95.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.35% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.08% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.53% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.16% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.59% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.36% | 89.63% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.21% | 90.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.56% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.14% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10470323 |
| LOTUS | LTS0037842 |
| wikiData | Q105006850 |