Nitropeptin
| Internal ID | 59689906-f8d7-44cc-a76b-ffd378cb7c27 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-nitropentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/t6-,7?,9-/m0/s1 |
| InChI Key | LGJDFRQTFRTVII-LXZQMHNESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H19N3O7 |
| Molecular Weight | 305.28 g/mol |
| Exact Mass | 305.12229995 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -0.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 109792-56-5 |
| N-L-Leucyl-beta-nitroglutamic acid |
| (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-nitropentanedioic acid |
| DTXSID90911358 |
| Glutamic acid, N-L-leucyl-3-nitro- |
| N-(2-Amino-1-hydroxy-4-methylpentylidene)-3-nitroglutamic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6203 | 62.03% |
| Caco-2 | - | 0.9246 | 92.46% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5295 | 52.95% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | - | 0.9286 | 92.86% |
| P-glycoprotein substrate | - | 0.6696 | 66.96% |
| CYP3A4 substrate | - | 0.5263 | 52.63% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.8717 | 87.17% |
| CYP2C9 inhibition | - | 0.8199 | 81.99% |
| CYP2C19 inhibition | - | 0.7741 | 77.41% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.8957 | 89.57% |
| CYP2C8 inhibition | - | 0.9453 | 94.53% |
| CYP inhibitory promiscuity | - | 0.9838 | 98.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.5501 | 55.01% |
| Eye corrosion | - | 0.9707 | 97.07% |
| Eye irritation | - | 0.9679 | 96.79% |
| Skin irritation | - | 0.7513 | 75.13% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4908 | 49.08% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6594 | 65.94% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7019 | 70.19% |
| Acute Oral Toxicity (c) | III | 0.5828 | 58.28% |
| Estrogen receptor binding | - | 0.7312 | 73.12% |
| Androgen receptor binding | - | 0.6378 | 63.78% |
| Thyroid receptor binding | - | 0.6325 | 63.25% |
| Glucocorticoid receptor binding | + | 0.5609 | 56.09% |
| Aromatase binding | - | 0.7228 | 72.28% |
| PPAR gamma | - | 0.7407 | 74.07% |
| Honey bee toxicity | - | 0.9600 | 96.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.3961 | 39.61% |
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 | 97.26% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.13% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.22% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.42% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.99% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.32% | 99.17% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.31% | 96.85% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.06% | 97.06% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.74% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.95% | 97.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.86% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.85% | 100.00% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 85.03% | 95.72% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.54% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.78% | 94.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.47% | 83.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.43% | 99.35% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.53% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.47% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.17% | 94.45% |
| CHEMBL268 | P43235 | Cathepsin K | 80.61% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.61% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131047 |
| LOTUS | LTS0054620 |
| wikiData | Q82881470 |