N-(1-hydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide
| Internal ID | 54eba95d-7276-488b-b0e4-f6f49f4e4f7a |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | N-(1-hydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H23NO2/c1-5-7-8-11(4)13(16)14-12(9-15)10(3)6-2/h5,7-8,10,12,15H,6,9H2,1-4H3,(H,14,16) |
| InChI Key | ZOKXIFXOULCJPE-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 | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.9249 | 92.49% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4368 | 43.68% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8841 | 88.41% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7868 | 78.68% |
| P-glycoprotein inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein substrate | - | 0.7963 | 79.63% |
| CYP3A4 substrate | - | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8938 | 89.38% |
| CYP3A4 inhibition | - | 0.7423 | 74.23% |
| CYP2C9 inhibition | - | 0.7605 | 76.05% |
| CYP2C19 inhibition | - | 0.8428 | 84.28% |
| CYP2D6 inhibition | - | 0.7636 | 76.36% |
| CYP1A2 inhibition | - | 0.5175 | 51.75% |
| CYP2C8 inhibition | - | 0.9740 | 97.40% |
| CYP inhibitory promiscuity | - | 0.7598 | 75.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9308 | 93.08% |
| Eye irritation | - | 0.9788 | 97.88% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9033 | 90.33% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7331 | 73.31% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5395 | 53.95% |
| Acute Oral Toxicity (c) | III | 0.6942 | 69.42% |
| Estrogen receptor binding | - | 0.8112 | 81.12% |
| Androgen receptor binding | - | 0.8509 | 85.09% |
| Thyroid receptor binding | - | 0.6211 | 62.11% |
| Glucocorticoid receptor binding | - | 0.8527 | 85.27% |
| Aromatase binding | - | 0.8155 | 81.55% |
| PPAR gamma | - | 0.7774 | 77.74% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.7739 | 77.39% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.88% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.27% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.25% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.14% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.11% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.91% | 98.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.30% | 99.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.41% | 91.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.19% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.86% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.30% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73241010 |
| LOTUS | LTS0114403 |
| wikiData | Q104202627 |