H-DL-gGlu-DL-Cys-DL-gGlu-DL-Cys-DL-gGlu-DL-Cys-Gly-OH
| Internal ID | 8a7f3ce1-c5f5-4461-9aab-f8d108497bdf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H41N7O14S3/c27-11(24(42)43)1-4-17(34)30-15(9-49)22(40)32-13(26(46)47)3-6-19(36)31-16(10-50)23(41)33-12(25(44)45)2-5-18(35)29-14(8-48)21(39)28-7-20(37)38/h11-16,48-50H,1-10,27H2,(H,28,39)(H,29,35)(H,30,34)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,42,43)(H,44,45)(H,46,47) |
| InChI Key | PCOMFCPXXQONPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H41N7O14S3 |
| Molecular Weight | 771.80 g/mol |
| Exact Mass | 771.18736253 g/mol |
| Topological Polar Surface Area (TPSA) | 353.00 Ų |
| XlogP | -6.70 |
| Atomic LogP (AlogP) | -4.68 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8377 | 83.77% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5536 | 55.36% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.9237 | 92.37% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5244 | 52.44% |
| P-glycoprotein inhibitior | + | 0.7221 | 72.21% |
| P-glycoprotein substrate | - | 0.8406 | 84.06% |
| CYP3A4 substrate | - | 0.5439 | 54.39% |
| CYP2C9 substrate | - | 0.6240 | 62.40% |
| CYP2D6 substrate | - | 0.7955 | 79.55% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9179 | 91.79% |
| CYP2C19 inhibition | - | 0.9190 | 91.90% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.9437 | 94.37% |
| CYP2C8 inhibition | - | 0.9029 | 90.29% |
| CYP inhibitory promiscuity | - | 0.9898 | 98.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7183 | 71.83% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8884 | 88.84% |
| Skin irritation | - | 0.8365 | 83.65% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6789 | 67.89% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7024 | 70.24% |
| skin sensitisation | - | 0.9338 | 93.38% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9141 | 91.41% |
| Acute Oral Toxicity (c) | III | 0.6713 | 67.13% |
| Estrogen receptor binding | + | 0.7583 | 75.83% |
| Androgen receptor binding | - | 0.5362 | 53.62% |
| Thyroid receptor binding | + | 0.5576 | 55.76% |
| Glucocorticoid receptor binding | + | 0.5976 | 59.76% |
| Aromatase binding | + | 0.7105 | 71.05% |
| PPAR gamma | + | 0.6702 | 67.02% |
| Honey bee toxicity | - | 0.9009 | 90.09% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9148 | 91.48% |
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 | 99.40% | 83.82% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.74% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.32% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.29% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.99% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.93% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.09% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.98% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.77% | 97.21% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 87.60% | 88.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.96% | 96.09% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 86.75% | 93.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.99% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.18% | 89.63% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.80% | 97.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.79% | 82.86% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 84.44% | 96.28% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.13% | 100.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.51% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.65% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.60% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.47% | 89.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.01% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.89% | 98.24% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 80.87% | 96.73% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.73% | 97.93% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.51% | 96.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14704023 |
| LOTUS | LTS0071441 |
| wikiData | Q104194337 |