2-Amino-5-[2-(4-hydroxyphenyl)hydrazinyl]-5-oxopentanoic acid
| Internal ID | 0468d298-48ba-42cc-970a-92ecf7f31c9a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | 2-amino-5-[2-(4-hydroxyphenyl)hydrazinyl]-5-oxopentanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1NNC(=O)CCC(C(=O)O)N)O |
| SMILES (Isomeric) | C1=CC(=CC=C1NNC(=O)CCC(C(=O)O)N)O |
| InChI | InChI=1S/C11H15N3O4/c12-9(11(17)18)5-6-10(16)14-13-7-1-3-8(15)4-2-7/h1-4,9,13,15H,5-6,12H2,(H,14,16)(H,17,18) |
| InChI Key | VTLSTMWXSWSSAT-UHFFFAOYSA-N |
| Popularity | 0 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 | -2.20 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-Amino-5-[2-(4-hydroxyphenyl)hydrazinyl]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-5-2-4-hydroxyphenylhydrazinyl-5-oxopentanoic-acid.jpg "2D Structure of 2-Amino-5-[2-(4-hydroxyphenyl)hydrazinyl]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6382 | 63.82% |
| Caco-2 | - | 0.6781 | 67.81% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7770 | 77.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | - | 0.9272 | 92.72% |
| P-glycoprotein inhibitior | - | 0.9905 | 99.05% |
| P-glycoprotein substrate | - | 0.9169 | 91.69% |
| CYP3A4 substrate | - | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 0.6404 | 64.04% |
| CYP2D6 substrate | - | 0.7186 | 71.86% |
| CYP3A4 inhibition | - | 0.8713 | 87.13% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.8833 | 88.33% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.9194 | 91.94% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.9851 | 98.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5522 | 55.22% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9802 | 98.02% |
| Skin irritation | - | 0.7992 | 79.92% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6135 | 61.35% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8803 | 88.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8843 | 88.43% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | - | 0.5775 | 57.75% |
| Androgen receptor binding | - | 0.5920 | 59.20% |
| Thyroid receptor binding | - | 0.6830 | 68.30% |
| Glucocorticoid receptor binding | - | 0.6110 | 61.10% |
| Aromatase binding | - | 0.6386 | 63.86% |
| PPAR gamma | + | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.9724 | 97.24% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4815 | 48.15% |
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 | 94.05% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.33% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.74% | 93.10% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.62% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.55% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.04% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.84% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.52% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.40% | 94.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.75% | 89.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.69% | 85.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.67% | 91.19% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 80.21% | 98.75% |
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 | 46911527 |
| LOTUS | LTS0046859 |
| wikiData | Q105292832 |