(S)-13-Methyltetradecan-2-ol
| Internal ID | 197d56c2-6c02-444e-a6f0-a44308243da9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (2S)-13-methyltetradecan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H32O/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(3)16/h14-16H,4-13H2,1-3H3/t15-/m0/s1 |
| InChI Key | WUIBQOIGOMDKMQ-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H32O |
| Molecular Weight | 228.41 g/mol |
| Exact Mass | 228.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.8019 | 80.19% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5162 | 51.62% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9777 | 97.77% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8756 | 87.56% |
| P-glycoprotein inhibitior | - | 0.9317 | 93.17% |
| P-glycoprotein substrate | - | 0.9152 | 91.52% |
| CYP3A4 substrate | - | 0.6678 | 66.78% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.6696 | 66.96% |
| CYP3A4 inhibition | - | 0.9644 | 96.44% |
| CYP2C9 inhibition | - | 0.8830 | 88.30% |
| CYP2C19 inhibition | - | 0.9149 | 91.49% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.6013 | 60.13% |
| CYP2C8 inhibition | - | 0.9947 | 99.47% |
| CYP inhibitory promiscuity | - | 0.9107 | 91.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.7669 | 76.69% |
| Eye corrosion | + | 0.8491 | 84.91% |
| Eye irritation | + | 0.8735 | 87.35% |
| Skin irritation | + | 0.6523 | 65.23% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7431 | 74.31% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9485 | 94.85% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7928 | 79.28% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6264 | 62.64% |
| Acute Oral Toxicity (c) | III | 0.7496 | 74.96% |
| Estrogen receptor binding | - | 0.7745 | 77.45% |
| Androgen receptor binding | - | 0.9032 | 90.32% |
| Thyroid receptor binding | + | 0.6385 | 63.85% |
| Glucocorticoid receptor binding | - | 0.6071 | 60.71% |
| Aromatase binding | - | 0.7626 | 76.26% |
| PPAR gamma | - | 0.8485 | 84.85% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6938 | 69.38% |
| Fish aquatic toxicity | + | 0.7195 | 71.95% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.12% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.13% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.00% | 93.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.87% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139583432 |
| LOTUS | LTS0114445 |
| wikiData | Q75062453 |