Mauritamide B
| Internal ID | 78f18d9f-b6f7-454b-97aa-ec914c50dacf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[[2-amino-4-[3-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]propyl]-5-oxo-1H-imidazol-4-yl]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20Br2N6O5S/c1-22-9(7-8(15)10(22)16)11(23)18-4-2-3-14(12(24)20-13(17)21-14)19-5-6-28(25,26)27/h7,19H,2-6H2,1H3,(H,18,23)(H,25,26,27)(H3,17,20,21,24) |
| InChI Key | SHVQFZJGPQSLPO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H20Br2N6O5S |
| Molecular Weight | 544.20 g/mol |
| Exact Mass | 543.95621 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -0.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| CHEMBL598106 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6400 | 64.00% |
| Caco-2 | - | 0.8534 | 85.34% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3788 | 37.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7256 | 72.56% |
| P-glycoprotein inhibitior | - | 0.6619 | 66.19% |
| P-glycoprotein substrate | + | 0.7980 | 79.80% |
| CYP3A4 substrate | + | 0.5949 | 59.49% |
| CYP2C9 substrate | - | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.9233 | 92.33% |
| CYP2C9 inhibition | - | 0.7505 | 75.05% |
| CYP2C19 inhibition | - | 0.7078 | 70.78% |
| CYP2D6 inhibition | - | 0.8373 | 83.73% |
| CYP1A2 inhibition | - | 0.7501 | 75.01% |
| CYP2C8 inhibition | - | 0.7221 | 72.21% |
| CYP inhibitory promiscuity | - | 0.9546 | 95.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5208 | 52.08% |
| Carcinogenicity (trinary) | Non-required | 0.5759 | 57.59% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.7538 | 75.38% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7226 | 72.26% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6354 | 63.54% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9114 | 91.14% |
| Acute Oral Toxicity (c) | III | 0.5649 | 56.49% |
| Estrogen receptor binding | + | 0.6448 | 64.48% |
| Androgen receptor binding | + | 0.5790 | 57.90% |
| Thyroid receptor binding | + | 0.7289 | 72.89% |
| Glucocorticoid receptor binding | + | 0.5721 | 57.21% |
| Aromatase binding | + | 0.5429 | 54.29% |
| PPAR gamma | + | 0.6610 | 66.10% |
| Honey bee toxicity | - | 0.8459 | 84.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3899 | 38.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.16% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.35% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.15% | 94.73% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.98% | 96.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.62% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 90.03% | 93.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.70% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.89% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.57% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL4789 | P35218 | Carbonic anhydrase VA | 86.97% | 96.26% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.82% | 94.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.71% | 95.00% |
| CHEMBL2326 | P43166 | Carbonic anhydrase VII | 86.63% | 97.39% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.35% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.33% | 94.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.91% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.39% | 96.77% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.30% | 94.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 82.21% | 98.44% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 82.15% | 99.23% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.09% | 95.52% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.06% | 89.92% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.87% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.90% | 85.49% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 80.83% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46232062 |
| LOTUS | LTS0230086 |
| wikiData | Q105253231 |