(S)-2,3,4,5-tetrahydrodipicolinic acid
| Internal ID | 6708e79e-fc0c-43e5-926a-890baa2399fe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid |
| SMILES (Canonical) | C1CC(N=C(C1)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C1C[C@H](N=C(C1)C(=O)O)C(=O)O |
| InChI | InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1 |
| InChI Key | CXMBCXQHOXUCEO-BYPYZUCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H9NO4 |
| Molecular Weight | 171.15 g/mol |
| Exact Mass | 171.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid |
| L-2,3,4,5-tetrahydrodipicolinic acid |
| 2,3,4,5-tetrahydrodipicolinate |
| L-2,3,4,5-Tetrahydrodipicolinate |
| tetrahydrodipicolinate |
| (S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate |
| Delta1-piperideine-2,6-dicarboxylate |
| 2,3,4,5-Tetrahydro-2,6-dipicolinate |
| CHEBI:864 |
| SCHEMBL2899918 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7518 | 75.18% |
| Caco-2 | - | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8712 | 87.12% |
| OATP2B1 inhibitior | - | 0.8385 | 83.85% |
| OATP1B1 inhibitior | + | 0.9674 | 96.74% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein inhibitior | - | 0.9907 | 99.07% |
| P-glycoprotein substrate | - | 0.9842 | 98.42% |
| CYP3A4 substrate | - | 0.7119 | 71.19% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.9777 | 97.77% |
| CYP2C9 inhibition | - | 0.9685 | 96.85% |
| CYP2C19 inhibition | - | 0.9654 | 96.54% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.9278 | 92.78% |
| CYP2C8 inhibition | - | 0.9399 | 93.99% |
| CYP inhibitory promiscuity | - | 1.0000 | 100.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7350 | 73.50% |
| Eye corrosion | - | 0.9175 | 91.75% |
| Eye irritation | + | 0.9364 | 93.64% |
| Skin irritation | - | 0.5512 | 55.12% |
| Skin corrosion | - | 0.7001 | 70.01% |
| Ames mutagenesis | - | 0.8954 | 89.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6272 | 62.72% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5040 | 50.40% |
| skin sensitisation | - | 0.8989 | 89.89% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5434 | 54.34% |
| Acute Oral Toxicity (c) | III | 0.4737 | 47.37% |
| Estrogen receptor binding | - | 0.8382 | 83.82% |
| Androgen receptor binding | - | 0.7635 | 76.35% |
| Thyroid receptor binding | - | 0.8548 | 85.48% |
| Glucocorticoid receptor binding | - | 0.7828 | 78.28% |
| Aromatase binding | - | 0.8448 | 84.48% |
| PPAR gamma | - | 0.7109 | 71.09% |
| Honey bee toxicity | - | 0.9679 | 96.79% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.8060 | 80.60% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 440179 |
| LOTUS | LTS0147684 |
| wikiData | Q27105375 |