(2E,10Z,13Z)-2-pentadecylheptadeca-2,10,13-trienal
| Internal ID | 0a6c3dd5-c8bb-4674-92da-f416370c2ae1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (2E,10Z,13Z)-2-pentadecylheptadeca-2,10,13-trienal |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=CCCCCCCC=CCC=CCCC)C=O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC/C(=C\CCCCCC/C=C\C/C=C\CCC)/C=O |
| InChI | InChI=1S/C32H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(31-33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,29,31H,3-6,8,10-12,14,16-28,30H2,1-2H3/b9-7-,15-13-,32-29+ |
| InChI Key | VAXBVTIWCANCOY-VJORYEFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H58O |
| Molecular Weight | 458.80 g/mol |
| Exact Mass | 458.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 13.70 |
| Atomic LogP (AlogP) | 11.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5608 | 56.08% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.3038 | 30.38% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | - | 0.3902 | 39.02% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9162 | 91.62% |
| P-glycoprotein inhibitior | - | 0.4383 | 43.83% |
| P-glycoprotein substrate | - | 0.8606 | 86.06% |
| CYP3A4 substrate | - | 0.5580 | 55.80% |
| 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 | - | 0.7288 | 72.88% |
| 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 | + | 0.5454 | 54.54% |
| Skin irritation | + | 0.8111 | 81.11% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7220 | 72.20% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6288 | 62.88% |
| skin sensitisation | + | 0.9652 | 96.52% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6416 | 64.16% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | + | 0.7127 | 71.27% |
| Androgen receptor binding | - | 0.6964 | 69.64% |
| Thyroid receptor binding | + | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | - | 0.5469 | 54.69% |
| Aromatase binding | - | 0.6282 | 62.82% |
| PPAR gamma | + | 0.5868 | 58.68% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8531 | 85.31% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.78% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.98% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.83% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.46% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.00% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.66% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.86% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.46% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 80.78% | 90.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.65% | 91.81% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.35% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
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compound!
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| PubChem | 139587932 |
| LOTUS | LTS0228171 |
| wikiData | Q105283046 |