N-gamma-glutamyl-boletine
| Internal ID | 608543b7-2cb2-4696-96b6-ba128cc815d3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-oxodecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26N2O6/c1-2-3-5-10(18)6-4-7-12(15(22)23)17-13(19)9-8-11(16)14(20)21/h11-12H,2-9,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-/m0/s1 |
| InChI Key | YKKFSDKZBGDWDC-RYUDHWBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26N2O6 |
| Molecular Weight | 330.38 g/mol |
| Exact Mass | 330.17908655 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-oxodecanoic acid |
| (2S)-2-(((4S)-4-amino-4-carboxybutanoyl)amino)-6-oxodecanoic acid |
| RefChem:163440 |
| CHEBI:202553 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8108 | 81.08% |
| Caco-2 | - | 0.8760 | 87.60% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7782 | 77.82% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9322 | 93.22% |
| BSEP inhibitior | - | 0.8335 | 83.35% |
| P-glycoprotein inhibitior | - | 0.8444 | 84.44% |
| P-glycoprotein substrate | - | 0.7885 | 78.85% |
| CYP3A4 substrate | - | 0.5775 | 57.75% |
| CYP2C9 substrate | - | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.8053 | 80.53% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.9332 | 93.32% |
| CYP2C19 inhibition | - | 0.8698 | 86.98% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.8132 | 81.32% |
| CYP2C8 inhibition | - | 0.9249 | 92.49% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7095 | 70.95% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.8869 | 88.69% |
| Skin irritation | - | 0.8658 | 86.58% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6176 | 61.76% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5350 | 53.50% |
| skin sensitisation | - | 0.9499 | 94.99% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6689 | 66.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7244 | 72.44% |
| Acute Oral Toxicity (c) | III | 0.8347 | 83.47% |
| Estrogen receptor binding | + | 0.6544 | 65.44% |
| Androgen receptor binding | - | 0.7246 | 72.46% |
| Thyroid receptor binding | - | 0.4877 | 48.77% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7733 | 77.33% |
| PPAR gamma | + | 0.5908 | 59.08% |
| Honey bee toxicity | - | 0.9741 | 97.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.6934 | 69.34% |
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 | 97.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.91% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.48% | 99.35% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 95.23% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.39% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.23% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.42% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.54% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.34% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.61% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.79% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.53% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.32% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.96% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.92% | 97.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.57% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.55% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.29% | 89.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.93% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.61% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.34% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.33% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.05% | 98.33% |
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 | 11142098 |
| LOTUS | LTS0211726 |
| wikiData | Q77372057 |