Pygmeine
| Internal ID | c1697e57-f524-49cc-b16f-b6f5df489afb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-2-amino-5-[2-(2-hydroxyphenyl)hydrazinyl]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H15N3O4/c12-7(11(17)18)5-6-10(16)14-13-8-3-1-2-4-9(8)15/h1-4,7,13,15H,5-6,12H2,(H,14,16)(H,17,18)/t7-/m0/s1 |
| InChI Key | CRSVHQICRXRCEP-ZETCQYMHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H15N3O4 |
| Molecular Weight | 253.25 g/mol |
| Exact Mass | 253.10625597 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| (2S)-2-amino-5-(2-(2-hydroxyphenyl)hydrazinyl)-5-oxopentanoic acid |
| (2S)-2-amino-5-[2-(2-hydroxyphenyl)hydrazinyl]-5-oxopentanoic acid |
| RefChem:177371 |
| CHEMBL1210425 |
| SCHEMBL10017799 |
| CHEBI:218528 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5477 | 54.77% |
| Caco-2 | - | 0.8200 | 82.00% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7633 | 76.33% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | - | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | - | 0.9849 | 98.49% |
| P-glycoprotein substrate | - | 0.9141 | 91.41% |
| CYP3A4 substrate | - | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 0.6404 | 64.04% |
| CYP2D6 substrate | - | 0.7186 | 71.86% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.9211 | 92.11% |
| CYP2C19 inhibition | - | 0.8471 | 84.71% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.8864 | 88.64% |
| CYP2C8 inhibition | - | 0.7592 | 75.92% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9929 | 99.29% |
| Skin irritation | - | 0.8049 | 80.49% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7710 | 77.10% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7448 | 74.48% |
| Acute Oral Toxicity (c) | III | 0.7048 | 70.48% |
| Estrogen receptor binding | - | 0.5416 | 54.16% |
| Androgen receptor binding | - | 0.6959 | 69.59% |
| Thyroid receptor binding | - | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.5756 | 57.56% |
| Aromatase binding | - | 0.6138 | 61.38% |
| PPAR gamma | - | 0.6276 | 62.76% |
| Honey bee toxicity | - | 0.9523 | 95.23% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.3788 | 37.88% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.42% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.73% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.28% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.12% | 94.08% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.81% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.41% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.32% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.90% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.87% | 94.73% |
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 | 46911433 |
| LOTUS | LTS0057893 |
| wikiData | Q77566593 |