N-[1-(3-chloro-4-hydroxyphenyl)-3-oxopentan-2-yl]-2-hydroxy-3-methylpentanamide
| Internal ID | e3e8838a-33f3-4b8f-9db4-1c9b587f5275 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | N-[1-(3-chloro-4-hydroxyphenyl)-3-oxopentan-2-yl]-2-hydroxy-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CC1=CC(=C(C=C1)O)Cl)C(=O)CC)O |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(CC1=CC(=C(C=C1)O)Cl)C(=O)CC)O |
| InChI | InChI=1S/C17H24ClNO4/c1-4-10(3)16(22)17(23)19-13(14(20)5-2)9-11-6-7-15(21)12(18)8-11/h6-8,10,13,16,21-22H,4-5,9H2,1-3H3,(H,19,23) |
| InChI Key | GQUNWFSEBZMTLB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24ClNO4 |
| Molecular Weight | 341.80 g/mol |
| Exact Mass | 341.1393859 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[1-(3-chloro-4-hydroxyphenyl)-3-oxopentan-2-yl]-2-hydroxy-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1-3-chloro-4-hydroxyphenyl-3-oxopentan-2-yl-2-hydroxy-3-methylpentanamide.jpg "2D Structure of N-[1-(3-chloro-4-hydroxyphenyl)-3-oxopentan-2-yl]-2-hydroxy-3-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9496 | 94.96% |
| Caco-2 | - | 0.6493 | 64.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8263 | 82.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6229 | 62.29% |
| P-glycoprotein inhibitior | - | 0.9200 | 92.00% |
| P-glycoprotein substrate | - | 0.6336 | 63.36% |
| CYP3A4 substrate | + | 0.5205 | 52.05% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.7965 | 79.65% |
| CYP3A4 inhibition | + | 0.5076 | 50.76% |
| CYP2C9 inhibition | - | 0.7129 | 71.29% |
| CYP2C19 inhibition | - | 0.5891 | 58.91% |
| CYP2D6 inhibition | - | 0.7746 | 77.46% |
| CYP1A2 inhibition | - | 0.6159 | 61.59% |
| CYP2C8 inhibition | - | 0.7022 | 70.22% |
| CYP inhibitory promiscuity | - | 0.7984 | 79.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6605 | 66.05% |
| Carcinogenicity (trinary) | Non-required | 0.5832 | 58.32% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9931 | 99.31% |
| Skin irritation | - | 0.7806 | 78.06% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4274 | 42.74% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.5740 | 57.40% |
| skin sensitisation | - | 0.8199 | 81.99% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.7009 | 70.09% |
| Estrogen receptor binding | + | 0.6512 | 65.12% |
| Androgen receptor binding | + | 0.6638 | 66.38% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6434 | 64.34% |
| Aromatase binding | + | 0.6106 | 61.06% |
| PPAR gamma | + | 0.5510 | 55.10% |
| Honey bee toxicity | - | 0.9440 | 94.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5652 | 56.52% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 | 98.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.41% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.97% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.44% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.74% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.42% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.51% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.77% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.37% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.95% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.25% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.38% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.47% | 97.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.70% | 96.90% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.67% | 97.23% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.46% | 89.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.08% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162851846 |
| LOTUS | LTS0230746 |
| wikiData | Q104167397 |