(2R,3S,4E)-2-aminotetradeca-4,13-dien-3-ol
| Internal ID | 08c6ff42-0bac-4a87-95b7-2725116e109a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (2R,3S,4E)-2-aminotetradeca-4,13-dien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3,11-14,16H,1,4-10,15H2,2H3/b12-11+/t13-,14+/m1/s1 |
| InChI Key | AKXWKMQPINMKAE-WLDGIZNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H27NO |
| Molecular Weight | 225.37 g/mol |
| Exact Mass | 225.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 46.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| 150151-85-2 |
| (2R,3S,4E)-2-aminotetradeca-4,13-dien-3-ol |
| AKOS040735745 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | + | 0.6234 | 62.34% |
| Blood Brain Barrier | + | 0.6565 | 65.65% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5650 | 56.50% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7926 | 79.26% |
| P-glycoprotein inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein substrate | - | 0.9195 | 91.95% |
| CYP3A4 substrate | - | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4029 | 40.29% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.8930 | 89.30% |
| CYP2C19 inhibition | - | 0.8753 | 87.53% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.7713 | 77.13% |
| CYP2C8 inhibition | - | 0.9436 | 94.36% |
| CYP inhibitory promiscuity | - | 0.8111 | 81.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5829 | 58.29% |
| Eye corrosion | - | 0.5779 | 57.79% |
| Eye irritation | - | 0.9113 | 91.13% |
| Skin irritation | - | 0.5840 | 58.40% |
| Skin corrosion | + | 0.6012 | 60.12% |
| Ames mutagenesis | - | 0.7875 | 78.75% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6174 | 61.74% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | - | 0.7249 | 72.49% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7692 | 76.92% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7042 | 70.42% |
| Acute Oral Toxicity (c) | III | 0.7242 | 72.42% |
| Estrogen receptor binding | - | 0.6181 | 61.81% |
| Androgen receptor binding | - | 0.9129 | 91.29% |
| Thyroid receptor binding | + | 0.5932 | 59.32% |
| Glucocorticoid receptor binding | + | 0.7130 | 71.30% |
| Aromatase binding | - | 0.6448 | 64.48% |
| PPAR gamma | - | 0.4906 | 49.06% |
| Honey bee toxicity | - | 0.9195 | 91.95% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7163 | 71.63% |
| Fish aquatic toxicity | - | 0.5749 | 57.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.61% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.81% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.43% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.58% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.65% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.49% | 89.34% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.68% | 99.35% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.87% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.39% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23427564 |
| LOTUS | LTS0154989 |
| wikiData | Q104913923 |