N-palmitoyl-alpha,O-dimethyl-L-tyrosine
| Internal ID | ccc89278-5696-41f5-bf8c-f0dcb12acb63 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)28-27(2,26(30)31)22-23-18-20-24(32-3)21-19-23/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31)/t27-/m0/s1 |
| InChI Key | PDVOGCLXKASLHC-MHZLTWQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H45NO4 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.33485892 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 6.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| SCHEMBL26624513 |
| CHEBI:210047 |
| CHEBI:221498 |
| 2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid |
| (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.6372 | 63.72% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8656 | 86.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.8649 | 86.49% |
| P-glycoprotein inhibitior | - | 0.4362 | 43.62% |
| P-glycoprotein substrate | - | 0.6978 | 69.78% |
| CYP3A4 substrate | + | 0.5263 | 52.63% |
| CYP2C9 substrate | - | 0.5505 | 55.05% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6456 | 64.56% |
| CYP2C19 inhibition | - | 0.6451 | 64.51% |
| CYP2D6 inhibition | - | 0.7718 | 77.18% |
| CYP1A2 inhibition | - | 0.8100 | 81.00% |
| CYP2C8 inhibition | - | 0.6273 | 62.73% |
| CYP inhibitory promiscuity | - | 0.8209 | 82.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.6818 | 68.18% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.7644 | 76.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6819 | 68.19% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6828 | 68.28% |
| Acute Oral Toxicity (c) | III | 0.6729 | 67.29% |
| Estrogen receptor binding | + | 0.5390 | 53.90% |
| Androgen receptor binding | + | 0.6170 | 61.70% |
| Thyroid receptor binding | - | 0.4894 | 48.94% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5569 | 55.69% |
| PPAR gamma | + | 0.5794 | 57.94% |
| Honey bee toxicity | - | 0.9624 | 96.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7075 | 70.75% |
| Fish aquatic toxicity | + | 0.9504 | 95.04% |
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 | 98.55% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.30% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.14% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.41% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.24% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.12% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.08% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.73% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.80% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.24% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.78% | 89.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.44% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.19% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683250 |
| LOTUS | LTS0204823 |
| wikiData | Q105206787 |