Glu-Cys-Cys
| Internal ID | 99621370-8ef5-4dd7-9641-f8811bdc2365 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (4S)-4-amino-5-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1 |
| InChI Key | MXPBQDFWIMBACQ-ACZMJKKPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H19N3O6S2 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.07152768 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -1.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| L-Glu-L-Cys-L-Cys |
| Glutamyl-cysteinyl-cysteine |
| E-C-C |
| CHEBI:73495 |
| L-Glutamyl-L-cysteinyl-L-cysteine |
| L-alpha-glutamyl-L-cysteinyl-L-cysteine |
| Q27140573 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8523 | 85.23% |
| Caco-2 | - | 0.9191 | 91.91% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5235 | 52.35% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9539 | 95.39% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | - | 0.9314 | 93.14% |
| P-glycoprotein substrate | - | 0.9186 | 91.86% |
| CYP3A4 substrate | - | 0.6209 | 62.09% |
| CYP2C9 substrate | - | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.9136 | 91.36% |
| CYP2C9 inhibition | - | 0.9223 | 92.23% |
| CYP2C19 inhibition | - | 0.9256 | 92.56% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.9299 | 92.99% |
| CYP2C8 inhibition | - | 0.9729 | 97.29% |
| CYP inhibitory promiscuity | - | 0.9876 | 98.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7261 | 72.61% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9975 | 99.75% |
| Skin irritation | - | 0.8440 | 84.40% |
| Skin corrosion | - | 0.9042 | 90.42% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8122 | 81.22% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5775 | 57.75% |
| skin sensitisation | - | 0.9406 | 94.06% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8005 | 80.05% |
| Acute Oral Toxicity (c) | III | 0.6147 | 61.47% |
| Estrogen receptor binding | + | 0.6482 | 64.82% |
| Androgen receptor binding | - | 0.7668 | 76.68% |
| Thyroid receptor binding | - | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.6133 | 61.33% |
| Aromatase binding | - | 0.5318 | 53.18% |
| PPAR gamma | + | 0.6944 | 69.44% |
| Honey bee toxicity | - | 0.9160 | 91.60% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9455 | 94.55% |
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 | 96.85% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.90% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.43% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.89% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.26% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.10% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.44% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.16% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.55% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.45% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.73% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.98% | 96.95% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 87.84% | 92.26% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.53% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.09% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.01% | 96.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.09% | 95.17% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.52% | 97.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.89% | 93.00% |
| CHEMBL2334 | P42574 | Caspase-3 | 82.76% | 98.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.70% | 95.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.64% | 82.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10237010 |
| LOTUS | LTS0034525 |
| wikiData | Q75063789 |