2-methyl-N-(3-methyl-1-oxopentan-2-yl)hexa-2,4-dienamide
| Internal ID | e29662e8-bb16-42ac-bfa3-e4583851477d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 2-methyl-N-(3-methyl-1-oxopentan-2-yl)hexa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-10,12H,6H2,1-4H3,(H,14,16) |
| InChI Key | GQAGJBDOVWXYQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21NO2 |
| Molecular Weight | 223.31 g/mol |
| Exact Mass | 223.157228913 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.9073 | 90.73% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4840 | 48.40% |
| OATP2B1 inhibitior | - | 0.8645 | 86.45% |
| OATP1B1 inhibitior | + | 0.8515 | 85.15% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7691 | 76.91% |
| P-glycoprotein inhibitior | - | 0.9624 | 96.24% |
| P-glycoprotein substrate | - | 0.7153 | 71.53% |
| CYP3A4 substrate | - | 0.5439 | 54.39% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.8676 | 86.76% |
| CYP2C9 inhibition | - | 0.7749 | 77.49% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.8807 | 88.07% |
| CYP1A2 inhibition | - | 0.7883 | 78.83% |
| CYP2C8 inhibition | - | 0.9716 | 97.16% |
| CYP inhibitory promiscuity | - | 0.6706 | 67.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5843 | 58.43% |
| Carcinogenicity (trinary) | Non-required | 0.4948 | 49.48% |
| Eye corrosion | - | 0.7505 | 75.05% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.7189 | 71.89% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7110 | 71.10% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.7507 | 75.07% |
| Estrogen receptor binding | - | 0.7472 | 74.72% |
| Androgen receptor binding | - | 0.8685 | 86.85% |
| Thyroid receptor binding | - | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | - | 0.8527 | 85.27% |
| Aromatase binding | - | 0.6570 | 65.70% |
| PPAR gamma | - | 0.8396 | 83.96% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6489 | 64.89% |
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 | 93.64% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.78% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.59% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.96% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.67% | 93.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.43% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.25% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.26% | 94.33% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.86% | 97.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.60% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.85% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.72% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.56% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163064800 |
| LOTUS | LTS0113227 |
| wikiData | Q104167377 |