Tabtoxinine-delta-lactam
| Internal ID | d6e3c911-4fa7-4735-9318-9bc6394f0d36 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12N2O4/c8-3-7(13)2-1-4(5(10)11)9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/t4-,7-/m0/s1 |
| InChI Key | ROTDGSCRRKYCRZ-FFWSUHOLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H12N2O4 |
| Molecular Weight | 188.18 g/mol |
| Exact Mass | 188.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -1.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEBI:133888 |
| (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid |
| (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylate |
| RefChem:187092 |
| (2S,5S)-5-(azaniumylmethyl)-5-hydroxy-6-oxopiperidine-2-carboxylate |
| C20920 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8846 | 88.46% |
| Caco-2 | - | 0.9551 | 95.51% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6871 | 68.71% |
| OATP2B1 inhibitior | - | 0.8446 | 84.46% |
| OATP1B1 inhibitior | + | 0.9637 | 96.37% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein inhibitior | - | 0.9936 | 99.36% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | - | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7657 | 76.57% |
| CYP3A4 inhibition | - | 0.9823 | 98.23% |
| CYP2C9 inhibition | - | 0.9585 | 95.85% |
| CYP2C19 inhibition | - | 0.9425 | 94.25% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.9292 | 92.92% |
| CYP2C8 inhibition | - | 0.9649 | 96.49% |
| CYP inhibitory promiscuity | - | 0.9897 | 98.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.7829 | 78.29% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7470 | 74.70% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6360 | 63.60% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7613 | 76.13% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | - | 0.6820 | 68.20% |
| Androgen receptor binding | - | 0.7378 | 73.78% |
| Thyroid receptor binding | - | 0.8125 | 81.25% |
| Glucocorticoid receptor binding | - | 0.5422 | 54.22% |
| Aromatase binding | - | 0.8007 | 80.07% |
| PPAR gamma | - | 0.6130 | 61.30% |
| Honey bee toxicity | - | 0.9622 | 96.22% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.9736 | 97.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.36% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.20% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.20% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.44% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.87% | 98.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.51% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.21% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.84% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 92042783 |
| LOTUS | LTS0004583 |
| wikiData | Q76808473 |