4-(2-Carboxy-2-hydroxyethyl)sulfanylpiperidine-2-carboxylic acid
| Internal ID | 2f1f0e49-b738-4017-ae86-bb8eb16267fb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 4-(2-carboxy-2-hydroxyethyl)sulfanylpiperidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H15NO5S/c11-7(9(14)15)4-16-5-1-2-10-6(3-5)8(12)13/h5-7,10-11H,1-4H2,(H,12,13)(H,14,15) |
| InChI Key | MMEPFCTYQGYQJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H15NO5S |
| Molecular Weight | 249.29 g/mol |
| Exact Mass | 249.06709375 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -0.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6261 | 62.61% |
| Caco-2 | - | 0.9412 | 94.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7661 | 76.61% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | - | 0.9721 | 97.21% |
| P-glycoprotein substrate | - | 0.8655 | 86.55% |
| CYP3A4 substrate | - | 0.5456 | 54.56% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.7642 | 76.42% |
| CYP3A4 inhibition | - | 0.9603 | 96.03% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.8594 | 85.94% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.8130 | 81.30% |
| CYP2C8 inhibition | - | 0.9362 | 93.62% |
| CYP inhibitory promiscuity | - | 0.9851 | 98.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6858 | 68.58% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.8375 | 83.75% |
| Skin irritation | - | 0.7444 | 74.44% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.7006 | 70.06% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7180 | 71.80% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7958 | 79.58% |
| Acute Oral Toxicity (c) | III | 0.6138 | 61.38% |
| Estrogen receptor binding | - | 0.5691 | 56.91% |
| Androgen receptor binding | - | 0.5947 | 59.47% |
| Thyroid receptor binding | - | 0.7230 | 72.30% |
| Glucocorticoid receptor binding | - | 0.5707 | 57.07% |
| Aromatase binding | - | 0.8391 | 83.91% |
| PPAR gamma | - | 0.5951 | 59.51% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.8879 | 88.79% |
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 | 95.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.43% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.74% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.18% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.74% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.18% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.83% | 85.31% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.11% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.58% | 83.82% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 84.30% | 94.55% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.15% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.52% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.82% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9794916 |
| LOTUS | LTS0261310 |
| wikiData | Q105167691 |