(E)-N-[N'-[(E)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide
| Internal ID | 3534fbf0-cb72-49f9-8b1c-b6d5505e830b |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Guanidines > Acylguanidines |
| IUPAC Name | (E)-N-[N'-[(E)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide |
| SMILES (Canonical) | CCC(CC(=CC)CC)C(=O)NC(=NC(=O)C(CC)CC(=CC)CC)N |
| SMILES (Isomeric) | CCC(C/C(=C/C)/CC)C(=O)NC(=NC(=O)C(CC)C/C(=C/C)/CC)N |
| InChI | InChI=1S/C21H37N3O2/c1-7-15(8-2)13-17(11-5)19(25)23-21(22)24-20(26)18(12-6)14-16(9-3)10-4/h7,9,17-18H,8,10-14H2,1-6H3,(H3,22,23,24,25,26)/b15-7+,16-9+ |
| InChI Key | ZSZIXCDEUHZLAH-VYIAVEHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H37N3O2 |
| Molecular Weight | 363.50 g/mol |
| Exact Mass | 363.28857743 g/mol |
| Topological Polar Surface Area (TPSA) | 84.60 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (E)-N-[N'-[(E)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/e-n-n-e-24-diethylhex-4-enoylcarbamimidoyl-24-diethylhex-4-enamide.jpg "2D Structure of (E)-N-[N'-[(E)-2,4-diethylhex-4-enoyl]carbamimidoyl]-2,4-diethylhex-4-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5372 | 53.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6816 | 68.16% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6139 | 61.39% |
| P-glycoprotein inhibitior | - | 0.5147 | 51.47% |
| P-glycoprotein substrate | - | 0.5778 | 57.78% |
| CYP3A4 substrate | - | 0.5498 | 54.98% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.8448 | 84.48% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.8076 | 80.76% |
| CYP2D6 inhibition | - | 0.8689 | 86.89% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | - | 0.9098 | 90.98% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5598 | 55.98% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | - | 0.8906 | 89.06% |
| Skin irritation | - | 0.7347 | 73.47% |
| Skin corrosion | - | 0.8964 | 89.64% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8721 | 87.21% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.8208 | 82.08% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5472 | 54.72% |
| Acute Oral Toxicity (c) | III | 0.6543 | 65.43% |
| Estrogen receptor binding | - | 0.4930 | 49.30% |
| Androgen receptor binding | - | 0.5731 | 57.31% |
| Thyroid receptor binding | + | 0.5682 | 56.82% |
| Glucocorticoid receptor binding | + | 0.5951 | 59.51% |
| Aromatase binding | + | 0.6064 | 60.64% |
| PPAR gamma | + | 0.5554 | 55.54% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7720 | 77.20% |
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 | 95.04% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.38% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.29% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.80% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.39% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.36% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.84% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.52% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.72% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.06% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.06% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.01% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21668206 |
| LOTUS | LTS0154420 |
| wikiData | Q105382799 |