N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide
| Internal ID | c31bad50-94c5-497e-bb71-c43d9bceb7a0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N,N-bis(4-acetamidobutyl)-17-methyloctadec-6-enamide |
| SMILES (Canonical) | CC(C)CCCCCCCCCC=CCCCCC(=O)N(CCCCNC(=O)C)CCCCNC(=O)C |
| SMILES (Isomeric) | CC(C)CCCCCCCCCC=CCCCCC(=O)N(CCCCNC(=O)C)CCCCNC(=O)C |
| InChI | InChI=1S/C31H59N3O3/c1-28(2)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-31(37)34(26-20-18-24-32-29(3)35)27-21-19-25-33-30(4)36/h9,11,28H,5-8,10,12-27H2,1-4H3,(H,32,35)(H,33,36) |
| InChI Key | FVEUONPKDFCLLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H59N3O3 |
| Molecular Weight | 521.80 g/mol |
| Exact Mass | 521.45564275 g/mol |
| Topological Polar Surface Area (TPSA) | 78.50 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8850 | 88.50% |
| Caco-2 | - | 0.7887 | 78.87% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4712 | 47.12% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9840 | 98.40% |
| P-glycoprotein inhibitior | + | 0.7282 | 72.82% |
| P-glycoprotein substrate | + | 0.5920 | 59.20% |
| CYP3A4 substrate | + | 0.6012 | 60.12% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.7987 | 79.87% |
| CYP2C9 inhibition | - | 0.9212 | 92.12% |
| CYP2C19 inhibition | - | 0.8702 | 87.02% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.9145 | 91.45% |
| CYP2C8 inhibition | - | 0.9758 | 97.58% |
| CYP inhibitory promiscuity | - | 0.9791 | 97.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6534 | 65.34% |
| Eye corrosion | - | 0.9030 | 90.30% |
| Eye irritation | - | 0.8060 | 80.60% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.6286 | 62.86% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5905 | 59.05% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8883 | 88.83% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6773 | 67.73% |
| Acute Oral Toxicity (c) | III | 0.5994 | 59.94% |
| Estrogen receptor binding | + | 0.5554 | 55.54% |
| Androgen receptor binding | + | 0.5565 | 55.65% |
| Thyroid receptor binding | + | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6129 | 61.29% |
| PPAR gamma | + | 0.5571 | 55.71% |
| Honey bee toxicity | - | 0.9100 | 91.00% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6024 | 60.24% |
| Fish aquatic toxicity | + | 0.6988 | 69.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.15% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.33% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.03% | 85.31% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 92.77% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.38% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.74% | 96.38% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.47% | 95.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.12% | 95.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.35% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.27% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.98% | 92.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.59% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.21% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.14% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.98% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.93% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.64% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.34% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.13% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.53% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.35% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.06% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.97% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.83% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.60% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.00% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.99% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.59% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.16% | 90.08% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.76% | 96.25% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 80.11% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062017 |
| LOTUS | LTS0178531 |
| wikiData | Q105105615 |