Staphyloferrin B
| Internal ID | c62c1793-c787-4f76-8d06-714800306ea0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-4-[2-[(4-carboxy-4-oxobutanoyl)amino]ethylamino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1 |
| InChI Key | SIAZVTIHOHTZDD-PWJLMRLQSA-N |
| Popularity | 26 references in papers |
| Molecular Formula | C16H24N4O11 |
| Molecular Weight | 448.38 g/mol |
| Exact Mass | 448.14415759 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | -7.50 |
| Atomic LogP (AlogP) | -4.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| CHEBI:134612 |
| RefChem:185370 |
| (2S)-2-(2-(((2S)-2-amino-2-carboxyethyl)amino)-2-oxoethyl)-4-(2-((4-carboxy-4-oxobutanoyl)amino)ethylamino)-2-hydroxy-4-oxobutanoic acid |
| 127689-48-9 |
| 5-[(2-{[(3s)-5-{[(2s)-2-Amino-2-Carboxyethyl]amino}-3-Carboxy-3-Hydroxy-5-Oxopentanoyl]amino}ethyl)amino]-2,5-Dioxopentanoic Acid |
| SCHEMBL29360925 |
| Q27465326 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8307 | 83.07% |
| Caco-2 | - | 0.9250 | 92.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6197 | 61.97% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8859 | 88.59% |
| P-glycoprotein inhibitior | - | 0.5494 | 54.94% |
| P-glycoprotein substrate | - | 0.7273 | 72.73% |
| CYP3A4 substrate | - | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8057 | 80.57% |
| CYP3A4 inhibition | - | 0.9609 | 96.09% |
| CYP2C9 inhibition | - | 0.9388 | 93.88% |
| CYP2C19 inhibition | - | 0.9038 | 90.38% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.8651 | 86.51% |
| CYP2C8 inhibition | - | 0.8743 | 87.43% |
| CYP inhibitory promiscuity | - | 0.9858 | 98.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6638 | 66.38% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4885 | 48.85% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5405 | 54.05% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7318 | 73.18% |
| Acute Oral Toxicity (c) | III | 0.6475 | 64.75% |
| Estrogen receptor binding | + | 0.5272 | 52.72% |
| Androgen receptor binding | - | 0.5281 | 52.81% |
| Thyroid receptor binding | + | 0.6017 | 60.17% |
| Glucocorticoid receptor binding | + | 0.5466 | 54.66% |
| Aromatase binding | - | 0.5361 | 53.61% |
| PPAR gamma | + | 0.6088 | 60.88% |
| Honey bee toxicity | - | 0.9080 | 90.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7453 | 74.53% |
| Fish aquatic toxicity | - | 0.9398 | 93.98% |
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 | 99.63% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 97.29% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.95% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.97% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.55% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.96% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.59% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.97% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.96% | 95.17% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 82.92% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.89% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.33% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.54% | 97.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.37% | 97.93% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 80.14% | 96.28% |
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 | 46861568 |
| LOTUS | LTS0183593 |
| wikiData | Q27465326 |