trans-11-Icosenamide
| Internal ID | 34dc8df1-1816-4733-956c-2453d3afa0fd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | (E)-icos-11-enamide |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCCCC(=O)N |
| SMILES (Isomeric) | CCCCCCCC/C=C/CCCCCCCCCC(=O)N |
| InChI | InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)/b10-9+ |
| InChI Key | LBHQTVBKPMHICN-MDZDMXLPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H39NO |
| Molecular Weight | 309.50 g/mol |
| Exact Mass | 309.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| (11E)-11-Icosenamide # |
| SCHEMBL5675184 |
| SCHEMBL5675186 |
| LBHQTVBKPMHICN-MDZDMXLPSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6476 | 64.76% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4638 | 46.38% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8437 | 84.37% |
| OATP1B3 inhibitior | + | 0.9129 | 91.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5620 | 56.20% |
| P-glycoprotein inhibitior | - | 0.7963 | 79.63% |
| P-glycoprotein substrate | - | 0.9245 | 92.45% |
| CYP3A4 substrate | - | 0.6702 | 67.02% |
| CYP2C9 substrate | + | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.9101 | 91.01% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.8650 | 86.50% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.9556 | 95.56% |
| CYP inhibitory promiscuity | - | 0.7462 | 74.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6608 | 66.08% |
| Eye corrosion | - | 0.5941 | 59.41% |
| Eye irritation | + | 0.9148 | 91.48% |
| Skin irritation | + | 0.6012 | 60.12% |
| Skin corrosion | - | 0.8341 | 83.41% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6497 | 64.97% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5962 | 59.62% |
| skin sensitisation | - | 0.9436 | 94.36% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.5589 | 55.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7333 | 73.33% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.8268 | 82.68% |
| Thyroid receptor binding | + | 0.6055 | 60.55% |
| Glucocorticoid receptor binding | - | 0.7178 | 71.78% |
| Aromatase binding | - | 0.7469 | 74.69% |
| PPAR gamma | + | 0.6934 | 69.34% |
| Honey bee toxicity | - | 0.9945 | 99.45% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.9078 | 90.78% |
| Fish aquatic toxicity | + | 0.7699 | 76.99% |
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 | 97.25% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.15% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.29% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.46% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.42% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.75% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.23% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.94% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.83% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.58% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.11% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.33% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.11% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5365373 |
| LOTUS | LTS0175154 |
| wikiData | Q105149280 |