N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodec-2-enamide
| Internal ID | af0b0060-ce4b-4bd3-9c5a-ca67a24ec6c1 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-18(2)17-21(24)22-16-15-19-11-13-20(23)14-12-19/h11-14,17,23H,3-10,15-16H2,1-2H3,(H,22,24) |
| InChI Key | NBUAIVBXANEDGZ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H33NO2 |
| Molecular Weight | 331.50 g/mol |
| Exact Mass | 331.251129295 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-4-hydroxyphenylethyl-3-methyldodec-2-enamide.jpg "2D Structure of N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodec-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6648 | 66.48% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7286 | 72.86% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8272 | 82.72% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5842 | 58.42% |
| P-glycoprotein inhibitior | + | 0.5835 | 58.35% |
| P-glycoprotein substrate | + | 0.7762 | 77.62% |
| CYP3A4 substrate | + | 0.5272 | 52.72% |
| CYP2C9 substrate | - | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | + | 0.6208 | 62.08% |
| CYP2C9 inhibition | - | 0.5485 | 54.85% |
| CYP2C19 inhibition | - | 0.5652 | 56.52% |
| CYP2D6 inhibition | - | 0.5132 | 51.32% |
| CYP1A2 inhibition | + | 0.7250 | 72.50% |
| CYP2C8 inhibition | + | 0.6967 | 69.67% |
| CYP inhibitory promiscuity | + | 0.5944 | 59.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8588 | 85.88% |
| Skin irritation | - | 0.7246 | 72.46% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8289 | 82.89% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5727 | 57.27% |
| skin sensitisation | - | 0.8039 | 80.39% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.7044 | 70.44% |
| Estrogen receptor binding | + | 0.6327 | 63.27% |
| Androgen receptor binding | + | 0.8655 | 86.55% |
| Thyroid receptor binding | + | 0.7564 | 75.64% |
| Glucocorticoid receptor binding | - | 0.5978 | 59.78% |
| Aromatase binding | + | 0.5521 | 55.21% |
| PPAR gamma | + | 0.7605 | 76.05% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8034 | 80.34% |
| Fish aquatic toxicity | + | 0.9510 | 95.10% |
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 | 99.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.65% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.43% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.18% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.12% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.10% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.85% | 94.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.89% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.34% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.25% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.01% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.34% | 92.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.26% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.74% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.26% | 100.00% |
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 | 73835964 |
| LOTUS | LTS0250078 |
| wikiData | Q105176989 |