2-Amino-4-[cyano-(3,4-dihydroxy-5-methoxyphenyl)methoxy]butanoic acid
| Internal ID | 69362595-c1fe-491d-9050-d86d862f1e95 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-amino-4-[cyano-(3,4-dihydroxy-5-methoxyphenyl)methoxy]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16N2O6/c1-20-10-5-7(4-9(16)12(10)17)11(6-14)21-3-2-8(15)13(18)19/h4-5,8,11,16-17H,2-3,15H2,1H3,(H,18,19) |
| InChI Key | HREWMXYKFXVCNP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O6 |
| Molecular Weight | 296.28 g/mol |
| Exact Mass | 296.10083623 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-Amino-4-[cyano-(3,4-dihydroxy-5-methoxyphenyl)methoxy]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-4-cyano-34-dihydroxy-5-methoxyphenylmethoxybutanoic-acid.jpg "2D Structure of 2-Amino-4-[cyano-(3,4-dihydroxy-5-methoxyphenyl)methoxy]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8794 | 87.94% |
| Caco-2 | - | 0.8977 | 89.77% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7210 | 72.10% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7164 | 71.64% |
| P-glycoprotein inhibitior | - | 0.8815 | 88.15% |
| P-glycoprotein substrate | - | 0.7078 | 70.78% |
| CYP3A4 substrate | - | 0.5144 | 51.44% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.7347 | 73.47% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.8801 | 88.01% |
| CYP2C19 inhibition | - | 0.8024 | 80.24% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | + | 0.5771 | 57.71% |
| CYP2C8 inhibition | - | 0.6913 | 69.13% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7286 | 72.86% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.7983 | 79.83% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6213 | 62.13% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8741 | 87.41% |
| Acute Oral Toxicity (c) | III | 0.7349 | 73.49% |
| Estrogen receptor binding | + | 0.6767 | 67.67% |
| Androgen receptor binding | + | 0.5536 | 55.36% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | - | 0.5557 | 55.57% |
| Aromatase binding | - | 0.6652 | 66.52% |
| PPAR gamma | + | 0.5504 | 55.04% |
| Honey bee toxicity | - | 0.8759 | 87.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | - | 0.8061 | 80.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.36% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.36% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.18% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.05% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.84% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.81% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 82.14% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.11% | 94.42% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.15% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.88% | 93.31% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.70% | 94.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.19% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162888979 |
| LOTUS | LTS0033246 |
| wikiData | Q104168311 |