2-(Dimethylamino)-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | f712a3ca-fd34-4ec8-8ab9-af576bf59d10 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 2-(dimethylamino)-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CN(C)C(CC1=CC=C(C=C1)O)C(=O)O |
| SMILES (Isomeric) | CN(C)C(CC1=CC=C(C=C1)O)C(=O)O |
| InChI | InChI=1S/C11H15NO3/c1-12(2)10(11(14)15)7-8-3-5-9(13)6-4-8/h3-6,10,13H,7H2,1-2H3,(H,14,15) |
| InChI Key | WJJGAKCAAJOICV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H15NO3 |
| Molecular Weight | 209.24 g/mol |
| Exact Mass | 209.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N-Dimethyltyrosin |
| NSC45512 |
| SCHEMBL38224 |
| 2-(dimethylamino)-3-(4-hydroxyphenyl)propanoic acid |
| DTXSID00929505 |
| BMA85037 |
| NSC-45512 |
| AKOS018243875 |
| EN300-718182 |
| 698338-78-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.7999 | 79.99% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9150 | 91.50% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.9126 | 91.26% |
| CYP3A4 substrate | - | 0.6261 | 62.61% |
| CYP2C9 substrate | - | 0.6061 | 60.61% |
| CYP2D6 substrate | + | 0.3846 | 38.46% |
| CYP3A4 inhibition | - | 0.9391 | 93.91% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.9261 | 92.61% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | - | 0.7190 | 71.90% |
| CYP2C8 inhibition | - | 0.9290 | 92.90% |
| CYP inhibitory promiscuity | - | 0.9567 | 95.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7172 | 71.72% |
| Carcinogenicity (trinary) | Non-required | 0.7035 | 70.35% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.6996 | 69.96% |
| Skin corrosion | - | 0.8751 | 87.51% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5685 | 56.85% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5527 | 55.27% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7622 | 76.22% |
| Acute Oral Toxicity (c) | III | 0.5281 | 52.81% |
| Estrogen receptor binding | - | 0.8856 | 88.56% |
| Androgen receptor binding | - | 0.5812 | 58.12% |
| Thyroid receptor binding | - | 0.8642 | 86.42% |
| Glucocorticoid receptor binding | - | 0.8420 | 84.20% |
| Aromatase binding | - | 0.8125 | 81.25% |
| PPAR gamma | - | 0.7795 | 77.95% |
| Honey bee toxicity | - | 0.9514 | 95.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6951 | 69.51% |
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 | 98.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.73% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.28% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.86% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL1944 | P08473 | Neprilysin | 81.24% | 92.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.01% | 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 | 239833 |
| LOTUS | LTS0245045 |
| wikiData | Q82904451 |