Cyclo-(D-Pipecolinyl-L-isoleucine)
| Internal ID | 6fc7fb55-072c-42e5-8387-c8ca44fd2f33 |
| Taxonomy | Organoheterocyclic compounds > Piperazinopiperidines |
| IUPAC Name | (3S,9aR)-3-[(2S)-butan-2-yl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m0/s1 |
| InChI Key | NUAAKGTVBAGZNF-AEJSXWLSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20N2O2 |
| Molecular Weight | 224.30 g/mol |
| Exact Mass | 224.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | + | 0.8421 | 84.21% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7802 | 78.02% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5136 | 51.36% |
| BSEP inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein inhibitior | - | 0.9163 | 91.63% |
| P-glycoprotein substrate | - | 0.5809 | 58.09% |
| CYP3A4 substrate | - | 0.5711 | 57.11% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8307 | 83.07% |
| CYP3A4 inhibition | - | 0.6922 | 69.22% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.5671 | 56.71% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.8151 | 81.51% |
| CYP2C8 inhibition | - | 0.9755 | 97.55% |
| CYP inhibitory promiscuity | - | 0.7691 | 76.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5360 | 53.60% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9171 | 91.71% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7246 | 72.46% |
| Acute Oral Toxicity (c) | III | 0.5746 | 57.46% |
| Estrogen receptor binding | - | 0.7402 | 74.02% |
| Androgen receptor binding | - | 0.7627 | 76.27% |
| Thyroid receptor binding | - | 0.5681 | 56.81% |
| Glucocorticoid receptor binding | - | 0.6574 | 65.74% |
| Aromatase binding | - | 0.6773 | 67.73% |
| PPAR gamma | - | 0.8609 | 86.09% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.3815 | 38.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.05% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.40% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.91% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.12% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.56% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.34% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.04% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.86% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.72% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.40% | 97.05% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.69% | 92.12% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.84% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.54% | 98.33% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.26% | 91.76% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.68% | 90.24% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 83.34% | 97.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.58% | 94.45% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.03% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.24% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139586736 |
| LOTUS | LTS0030583 |
| wikiData | Q77513310 |