(E,7S)-3-methyltetradec-2-en-7-ol
| Internal ID | 057ca834-e3da-4893-9727-26fc5ef50fc2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E,7S)-3-methyltetradec-2-en-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H30O/c1-4-6-7-8-9-12-15(16)13-10-11-14(3)5-2/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-/m0/s1 |
| InChI Key | XAAVSUOCOJLKBW-JVDKPVQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H30O |
| Molecular Weight | 226.40 g/mol |
| Exact Mass | 226.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.9183 | 91.83% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.3700 | 37.00% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5536 | 55.36% |
| P-glycoprotein inhibitior | - | 0.9337 | 93.37% |
| P-glycoprotein substrate | - | 0.8212 | 82.12% |
| CYP3A4 substrate | - | 0.6273 | 62.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6917 | 69.17% |
| CYP3A4 inhibition | - | 0.8287 | 82.87% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.8850 | 88.50% |
| CYP2D6 inhibition | - | 0.9203 | 92.03% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9346 | 93.46% |
| CYP inhibitory promiscuity | - | 0.6466 | 64.66% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.7131 | 71.31% |
| Eye irritation | + | 0.5439 | 54.39% |
| Skin irritation | - | 0.5316 | 53.16% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.8823 | 88.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4597 | 45.97% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5167 | 51.67% |
| skin sensitisation | + | 0.8980 | 89.80% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9526 | 95.26% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5356 | 53.56% |
| Acute Oral Toxicity (c) | III | 0.7000 | 70.00% |
| Estrogen receptor binding | - | 0.7377 | 73.77% |
| Androgen receptor binding | - | 0.8147 | 81.47% |
| Thyroid receptor binding | + | 0.5349 | 53.49% |
| Glucocorticoid receptor binding | - | 0.6302 | 63.02% |
| Aromatase binding | - | 0.7916 | 79.16% |
| PPAR gamma | - | 0.5806 | 58.06% |
| Honey bee toxicity | - | 0.9721 | 97.21% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6370 | 63.70% |
| Fish aquatic toxicity | + | 0.9151 | 91.51% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.48% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.93% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.04% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.09% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.84% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.30% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.94% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.18% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.44% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.78% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 81.40% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.99% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163046073 |
| LOTUS | LTS0004708 |
| wikiData | Q105323786 |