(2S,3E,5E)-tetradeca-3,5,13-trien-2-amine
| Internal ID | 5ee92648-f8a8-479e-8834-4f1f03fe8925 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines |
| IUPAC Name | (2S,3E,5E)-tetradeca-3,5,13-trien-2-amine |
| SMILES (Canonical) | CC(C=CC=CCCCCCCC=C)N |
| SMILES (Isomeric) | C[C@@H](/C=C/C=C/CCCCCCC=C)N |
| InChI | InChI=1S/C14H25N/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3,10-14H,1,4-9,15H2,2H3/b11-10+,13-12+/t14-/m0/s1 |
| InChI Key | HHJQIQYLOSKHKZ-ZRWNYJSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H25N |
| Molecular Weight | 207.35 g/mol |
| Exact Mass | 207.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8139 | 81.39% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7197 | 71.97% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8164 | 81.64% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.9006 | 90.06% |
| CYP3A4 substrate | - | 0.6163 | 61.63% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.3859 | 38.59% |
| CYP3A4 inhibition | - | 0.9462 | 94.62% |
| CYP2C9 inhibition | - | 0.9206 | 92.06% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.7087 | 70.87% |
| CYP2C8 inhibition | - | 0.9167 | 91.67% |
| CYP inhibitory promiscuity | - | 0.8204 | 82.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.4647 | 46.47% |
| Eye corrosion | + | 0.9770 | 97.70% |
| Eye irritation | + | 0.5909 | 59.09% |
| Skin irritation | + | 0.7314 | 73.14% |
| Skin corrosion | + | 0.7061 | 70.61% |
| Ames mutagenesis | - | 0.7583 | 75.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4568 | 45.68% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | + | 0.5057 | 50.57% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5951 | 59.51% |
| Acute Oral Toxicity (c) | III | 0.7508 | 75.08% |
| Estrogen receptor binding | - | 0.7737 | 77.37% |
| Androgen receptor binding | - | 0.6566 | 65.66% |
| Thyroid receptor binding | + | 0.6153 | 61.53% |
| Glucocorticoid receptor binding | + | 0.5872 | 58.72% |
| Aromatase binding | - | 0.5657 | 56.57% |
| PPAR gamma | - | 0.5238 | 52.38% |
| Honey bee toxicity | - | 0.8688 | 86.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7825 | 78.25% |
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 |
|---|---|---|---|---|
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.03% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.68% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.18% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.41% | 89.34% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.91% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.90% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.65% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.96% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.43% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.07% | 93.31% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.93% | 95.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.75% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.56% | 91.11% |
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| PubChem | 162884434 |
| LOTUS | LTS0163997 |
| wikiData | Q105028325 |