(2S)-3-hydroxy-2-[(3-hydroxyquinoline-2-carbonyl)amino]propanoic acid
| Internal ID | 91fb1363-91f7-40a6-a483-5ae62a405087 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-3-hydroxy-2-[(3-hydroxyquinoline-2-carbonyl)amino]propanoic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)C=C(C(=N2)C(=O)NC(CO)C(=O)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C=C(C(=N2)C(=O)N[C@@H](CO)C(=O)O)O |
| InChI | InChI=1S/C13H12N2O5/c16-6-9(13(19)20)15-12(18)11-10(17)5-7-3-1-2-4-8(7)14-11/h1-5,9,16-17H,6H2,(H,15,18)(H,19,20)/t9-/m0/s1 |
| InChI Key | BTUDZNSKPNNMTD-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12N2O5 |
| Molecular Weight | 276.24 g/mol |
| Exact Mass | 276.07462149 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-3-hydroxy-2-[(3-hydroxyquinoline-2-carbonyl)amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-3-hydroxy-2-3-hydroxyquinoline-2-carbonylaminopropanoic-acid.jpg "2D Structure of (2S)-3-hydroxy-2-[(3-hydroxyquinoline-2-carbonyl)amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | - | 0.6855 | 68.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.5849 | 58.49% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9649 | 96.49% |
| BSEP inhibitior | - | 0.7340 | 73.40% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9335 | 93.35% |
| CYP3A4 substrate | - | 0.5756 | 57.56% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.9362 | 93.62% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.9132 | 91.32% |
| CYP2D6 inhibition | - | 0.8664 | 86.64% |
| CYP1A2 inhibition | + | 0.5174 | 51.74% |
| CYP2C8 inhibition | - | 0.7318 | 73.18% |
| CYP inhibitory promiscuity | - | 0.8931 | 89.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7581 | 75.81% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8513 | 85.13% |
| Skin irritation | - | 0.8282 | 82.82% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6428 | 64.28% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6421 | 64.21% |
| skin sensitisation | - | 0.8998 | 89.98% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.6529 | 65.29% |
| Estrogen receptor binding | - | 0.4762 | 47.62% |
| Androgen receptor binding | - | 0.5337 | 53.37% |
| Thyroid receptor binding | - | 0.7390 | 73.90% |
| Glucocorticoid receptor binding | + | 0.5703 | 57.03% |
| Aromatase binding | + | 0.6621 | 66.21% |
| PPAR gamma | + | 0.7705 | 77.05% |
| Honey bee toxicity | - | 0.9076 | 90.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6697 | 66.97% |
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 | 94.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.32% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.46% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.44% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.37% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.36% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.31% | 96.09% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.51% | 92.80% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.32% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.07% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.78% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.62% | 94.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.77% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.04% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.59% | 93.10% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.35% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.03% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.91% | 94.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 156581808 |
| LOTUS | LTS0049922 |
| wikiData | Q104945867 |