N-(1-hydroxy-4-methylhexan-2-yl)-2-methylhexa-2,4-dienamide
| Internal ID | 0038c6a0-7ceb-4ca1-b575-602814ca05d9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N-(1-hydroxy-4-methylhexan-2-yl)-2-methylhexa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H25NO2/c1-5-7-8-12(4)14(17)15-13(10-16)9-11(3)6-2/h5,7-8,11,13,16H,6,9-10H2,1-4H3,(H,15,17) |
| InChI Key | UIQVERVYMJRCAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H25NO2 |
| Molecular Weight | 239.35 g/mol |
| Exact Mass | 239.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.9230 | 92.30% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4528 | 45.28% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8038 | 80.38% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.6602 | 66.02% |
| CYP3A4 substrate | - | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.7408 | 74.08% |
| CYP2C9 inhibition | - | 0.7426 | 74.26% |
| CYP2C19 inhibition | - | 0.8455 | 84.55% |
| CYP2D6 inhibition | - | 0.7756 | 77.56% |
| CYP1A2 inhibition | - | 0.5813 | 58.13% |
| CYP2C8 inhibition | - | 0.9765 | 97.65% |
| CYP inhibitory promiscuity | - | 0.7824 | 78.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6528 | 65.28% |
| Eye corrosion | - | 0.9139 | 91.39% |
| Eye irritation | - | 0.9611 | 96.11% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6470 | 64.70% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | III | 0.6555 | 65.55% |
| Estrogen receptor binding | - | 0.8005 | 80.05% |
| Androgen receptor binding | - | 0.7941 | 79.41% |
| Thyroid receptor binding | - | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | - | 0.6995 | 69.95% |
| Aromatase binding | - | 0.5778 | 57.78% |
| PPAR gamma | - | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.9275 | 92.75% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.7385 | 73.85% |
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 | 93.77% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.00% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.72% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.58% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.60% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.35% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.22% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.07% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.58% | 97.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.38% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.83% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.79% | 89.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.79% | 92.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.77% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.15% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.22% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.82% | 91.24% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.16% | 97.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.11% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162815365 |
| LOTUS | LTS0043636 |
| wikiData | Q104198246 |