(2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid
| Internal ID | f4694622-7717-4526-9fd6-990bdd1d6713 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (2S)-2-amino-3-cyclohexa-2,4-dien-1-ylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8H,5-6,10H2,(H,11,12)/t7?,8-/m0/s1 |
| InChI Key | NERHMBQVWZSJPY-MQWKRIRWSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C9H13NO2 |
| Molecular Weight | 167.20 g/mol |
| Exact Mass | 167.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.5291 | 52.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5662 | 56.62% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9507 | 95.07% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8639 | 86.39% |
| P-glycoprotein inhibitior | - | 0.9920 | 99.20% |
| P-glycoprotein substrate | - | 0.9377 | 93.77% |
| CYP3A4 substrate | - | 0.6569 | 65.69% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.7998 | 79.98% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.9608 | 96.08% |
| CYP2C19 inhibition | - | 0.9678 | 96.78% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.9673 | 96.73% |
| CYP2C8 inhibition | - | 0.9305 | 93.05% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.7110 | 71.10% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9739 | 97.39% |
| Skin irritation | - | 0.6625 | 66.25% |
| Skin corrosion | - | 0.5334 | 53.34% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7057 | 70.57% |
| Micronuclear | + | 0.5974 | 59.74% |
| Hepatotoxicity | + | 0.5519 | 55.19% |
| skin sensitisation | - | 0.7912 | 79.12% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8208 | 82.08% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | - | 0.9452 | 94.52% |
| Androgen receptor binding | - | 0.5588 | 55.88% |
| Thyroid receptor binding | - | 0.8666 | 86.66% |
| Glucocorticoid receptor binding | - | 0.5069 | 50.69% |
| Aromatase binding | - | 0.8563 | 85.63% |
| PPAR gamma | - | 0.6591 | 65.91% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6386 | 63.86% |
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 | 97.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.25% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.96% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.23% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.85% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.69% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.72% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.45% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 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 | 22797971 |
| LOTUS | LTS0021814 |
| wikiData | Q105178131 |