A-72363 A-1
| Internal ID | 6a902dda-2d83-45cd-9a9f-a614f935548d |
| Taxonomy | Organoheterocyclic compounds > Piperidines > Piperidinecarboxylic acids and derivatives > Piperidinecarboxylic acids |
| IUPAC Name | (3S,4S,5S,6R)-6-acetamido-4,5-dihydroxypiperidine-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14N2O5/c1-3(11)10-7-6(13)5(12)4(2-9-7)8(14)15/h4-7,9,12-13H,2H2,1H3,(H,10,11)(H,14,15)/t4-,5-,6+,7+/m0/s1 |
| InChI Key | DQTKLICLJUKNCG-VWDOSNQTSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C8H14N2O5 |
| Molecular Weight | 218.21 g/mol |
| Exact Mass | 218.09027155 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| A-72363 A-1 |
| (3S,4S,5S,6R)-6-Acetamido-4,5-dihydroxypiperidine-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8862 | 88.62% |
| Caco-2 | - | 0.9758 | 97.58% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5746 | 57.46% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.7806 | 78.06% |
| CYP3A4 substrate | - | 0.5632 | 56.32% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.9925 | 99.25% |
| CYP2C9 inhibition | - | 0.9496 | 94.96% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.9430 | 94.30% |
| CYP2C8 inhibition | - | 0.9602 | 96.02% |
| CYP inhibitory promiscuity | - | 0.9954 | 99.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7605 | 76.05% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | - | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7223 | 72.23% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5071 | 50.71% |
| Acute Oral Toxicity (c) | III | 0.5202 | 52.02% |
| Estrogen receptor binding | - | 0.6718 | 67.18% |
| Androgen receptor binding | - | 0.7985 | 79.85% |
| Thyroid receptor binding | - | 0.7332 | 73.32% |
| Glucocorticoid receptor binding | - | 0.8125 | 81.25% |
| Aromatase binding | - | 0.8574 | 85.74% |
| PPAR gamma | - | 0.9309 | 93.09% |
| Honey bee toxicity | - | 0.8611 | 86.11% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9536 | 95.36% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.83% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.67% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.75% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.88% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.20% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.11% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10376075 |
| LOTUS | LTS0268833 |
| wikiData | Q105297954 |