Tetradeca-2,5,8-trien-1-ol
| Internal ID | bbc8f844-2acf-40b6-91ad-a7b6da73209d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | tetradeca-2,5,8-trien-1-ol |
| SMILES (Canonical) | CCCCCC=CCC=CCC=CCO |
| SMILES (Isomeric) | CCCCCC=CCC=CCC=CCO |
| InChI | InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,9-10,12-13,15H,2-5,8,11,14H2,1H3 |
| InChI Key | SDHMNCFOUZBWRO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H24O |
| Molecular Weight | 208.34 g/mol |
| Exact Mass | 208.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 60188-11-6 |
| DTXSID30797032 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.9529 | 95.29% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5760 | 57.60% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | - | 0.3830 | 38.30% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6971 | 69.71% |
| P-glycoprotein inhibitior | - | 0.9339 | 93.39% |
| P-glycoprotein substrate | - | 0.9424 | 94.24% |
| CYP3A4 substrate | - | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7528 | 75.28% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.9004 | 90.04% |
| CYP2C19 inhibition | - | 0.9132 | 91.32% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.5769 | 57.69% |
| CYP2C8 inhibition | - | 0.9065 | 90.65% |
| CYP inhibitory promiscuity | - | 0.7165 | 71.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | + | 0.9128 | 91.28% |
| Eye irritation | + | 0.9807 | 98.07% |
| Skin irritation | + | 0.7713 | 77.13% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4539 | 45.39% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5664 | 56.64% |
| skin sensitisation | + | 0.9441 | 94.41% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.8171 | 81.71% |
| Estrogen receptor binding | - | 0.5070 | 50.70% |
| Androgen receptor binding | - | 0.7896 | 78.96% |
| Thyroid receptor binding | + | 0.5870 | 58.70% |
| Glucocorticoid receptor binding | + | 0.5696 | 56.96% |
| Aromatase binding | - | 0.5907 | 59.07% |
| PPAR gamma | + | 0.7658 | 76.58% |
| Honey bee toxicity | - | 0.9948 | 99.48% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5137 | 51.37% |
| Fish aquatic toxicity | + | 0.9376 | 93.76% |
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 | 93.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.99% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.64% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.99% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.95% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.09% | 92.86% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.27% | 90.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.46% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.09% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.18% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.53% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.69% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71374240 |
| LOTUS | LTS0168029 |
| wikiData | Q82768074 |