N-[2-(4-hydroxyphenyl)-2-oxoethyl]hexanamide
| Internal ID | 06fde2be-e002-4d13-b009-924faac88da2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | N-[2-(4-hydroxyphenyl)-2-oxoethyl]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19NO3/c1-2-3-4-5-14(18)15-10-13(17)11-6-8-12(16)9-7-11/h6-9,16H,2-5,10H2,1H3,(H,15,18) |
| InChI Key | ZEVRIGOUYMJMLE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H19NO3 |
| Molecular Weight | 249.30 g/mol |
| Exact Mass | 249.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| N-(2-(4-hydroxyphenyl)-2-oxoethyl)hexanamide |
| N-(2-(4-Hydroxyphenyl)-2-oxoethyl)hexanimidate |
| N-[2-(4-Hydroxyphenyl)-2-oxoethyl]hexanimidate |
| RefChem:161595 |
| CHEMBL1811994 |
| CHEBI:69740 |
| Q27138085 |
![2D Structure of N-[2-(4-hydroxyphenyl)-2-oxoethyl]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-4-hydroxyphenyl-2-oxoethylhexanamide.jpg "2D Structure of N-[2-(4-hydroxyphenyl)-2-oxoethyl]hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.8303 | 83.03% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8800 | 88.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7967 | 79.67% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9304 | 93.04% |
| P-glycoprotein inhibitior | - | 0.9530 | 95.30% |
| P-glycoprotein substrate | - | 0.6335 | 63.35% |
| CYP3A4 substrate | - | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8162 | 81.62% |
| CYP3A4 inhibition | - | 0.5384 | 53.84% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | + | 0.5663 | 56.63% |
| CYP2D6 inhibition | + | 0.5082 | 50.82% |
| CYP1A2 inhibition | - | 0.6818 | 68.18% |
| CYP2C8 inhibition | + | 0.6925 | 69.25% |
| CYP inhibitory promiscuity | - | 0.7685 | 76.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6830 | 68.30% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.7374 | 73.74% |
| Skin irritation | - | 0.7806 | 78.06% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6481 | 64.81% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.9198 | 91.98% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7614 | 76.14% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5623 | 56.23% |
| Acute Oral Toxicity (c) | III | 0.7636 | 76.36% |
| Estrogen receptor binding | - | 0.6936 | 69.36% |
| Androgen receptor binding | - | 0.6970 | 69.70% |
| Thyroid receptor binding | - | 0.6339 | 63.39% |
| Glucocorticoid receptor binding | - | 0.6764 | 67.64% |
| Aromatase binding | + | 0.6316 | 63.16% |
| PPAR gamma | + | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.9876 | 98.76% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5913 | 59.13% |
| Fish aquatic toxicity | + | 0.8266 | 82.66% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.55% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.73% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.05% | 93.10% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.13% | 96.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.46% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.35% | 89.63% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.33% | 89.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.21% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.52% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.81% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.63% | 98.35% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.54% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.43% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.04% | 97.00% |
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 | 53360344 |
| LOTUS | LTS0274471 |
| wikiData | Q27138085 |