N-Tetradecenoyl-L-homoserine lactone
| Internal ID | 3336ba0e-4853-426a-8c2a-56423a8d26a0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (Z)-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16-14-15-22-18(16)21/h7-8,16H,2-6,9-15H2,1H3,(H,19,20)/b8-7-/t16-/m0/s1 |
| InChI Key | CAUQHAIJBWAQIL-PTZVLDCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H31NO3 |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| N-Tetradecenoyl-L-homoserine lactone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.5572 | 55.72% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6241 | 62.41% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8639 | 86.39% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6653 | 66.53% |
| P-glycoprotein inhibitior | - | 0.7054 | 70.54% |
| P-glycoprotein substrate | - | 0.7473 | 74.73% |
| CYP3A4 substrate | + | 0.5162 | 51.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.8512 | 85.12% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.7821 | 78.21% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.7678 | 76.78% |
| CYP2C8 inhibition | - | 0.8081 | 80.81% |
| CYP inhibitory promiscuity | - | 0.8314 | 83.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | + | 0.5611 | 56.11% |
| Skin irritation | - | 0.7291 | 72.91% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8632 | 86.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8130 | 81.30% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | - | 0.5912 | 59.12% |
| Androgen receptor binding | - | 0.6356 | 63.56% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5179 | 51.79% |
| Aromatase binding | - | 0.5894 | 58.94% |
| PPAR gamma | - | 0.5572 | 55.72% |
| Honey bee toxicity | - | 0.9844 | 98.44% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8978 | 89.78% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 98.40% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.41% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.65% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.51% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.83% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.45% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.13% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.71% | 97.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.21% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.56% | 86.67% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.41% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.26% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.07% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.21% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.94% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.72% | 90.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.11% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44614389 |
| LOTUS | LTS0118664 |
| wikiData | Q77384529 |