N-(1-hydroxy-4-methylpentan-2-yl)-2-methylhexa-2,4-dienamide
| Internal ID | 0d8315cf-ef06-4d88-a96b-94fc06d92a77 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N-(1-hydroxy-4-methylpentan-2-yl)-2-methylhexa-2,4-dienamide |
| SMILES (Canonical) | CC=CC=C(C)C(=O)NC(CC(C)C)CO |
| SMILES (Isomeric) | CC=CC=C(C)C(=O)NC(CC(C)C)CO |
| InChI | InChI=1S/C13H23NO2/c1-5-6-7-11(4)13(16)14-12(9-15)8-10(2)3/h5-7,10,12,15H,8-9H2,1-4H3,(H,14,16) |
| InChI Key | BITFKLCIIJKNRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H23NO2 |
| Molecular Weight | 225.33 g/mol |
| Exact Mass | 225.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9204 | 92.04% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4318 | 43.18% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8239 | 82.39% |
| P-glycoprotein inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein substrate | - | 0.5642 | 56.42% |
| CYP3A4 substrate | - | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.8334 | 83.34% |
| CYP2C9 inhibition | - | 0.7998 | 79.98% |
| CYP2C19 inhibition | - | 0.8689 | 86.89% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.7904 | 79.04% |
| CYP2C8 inhibition | - | 0.9865 | 98.65% |
| CYP inhibitory promiscuity | - | 0.8962 | 89.62% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6284 | 62.84% |
| Eye corrosion | - | 0.8882 | 88.82% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | - | 0.7538 | 75.38% |
| Skin corrosion | - | 0.8844 | 88.44% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6585 | 65.85% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7812 | 78.12% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6163 | 61.63% |
| Acute Oral Toxicity (c) | III | 0.6658 | 66.58% |
| Estrogen receptor binding | - | 0.8939 | 89.39% |
| Androgen receptor binding | - | 0.8339 | 83.39% |
| Thyroid receptor binding | - | 0.5960 | 59.60% |
| Glucocorticoid receptor binding | - | 0.6950 | 69.50% |
| Aromatase binding | - | 0.7551 | 75.51% |
| PPAR gamma | - | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6590 | 65.90% |
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 | 94.58% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.51% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.20% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.75% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.65% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.50% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.40% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.45% | 91.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.11% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.58% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.47% | 95.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.38% | 97.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.38% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.37% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.01% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.83% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815366 |
| LOTUS | LTS0184009 |
| wikiData | Q103816782 |