(2S)-2-amino-4-[[(3S)-3-amino-4-oxo-4-selanylbutyl]disulfanyl]butanoic acid
| Internal ID | d6453a32-2397-4d88-9d68-bb8de785bdad |
| 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-amino-4-[[(3S)-3-amino-4-oxo-4-selanylbutyl]disulfanyl]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16N2O3S2Se/c9-5(7(11)12)1-3-14-15-4-2-6(10)8(13)16/h5-6H,1-4,9-10H2,(H,11,12)(H,13,16)/t5-,6-/m0/s1 |
| InChI Key | QLKCVBDPVHZHQF-WDSKDSINSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H16N2O3S2Se |
| Molecular Weight | 331.30 g/mol |
| Exact Mass | 331.97676 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-4-[[(3S)-3-amino-4-oxo-4-selanylbutyl]disulfanyl]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-amino-4-3s-3-amino-4-oxo-4-selanylbutyldisulfanylbutanoic-acid.jpg "2D Structure of (2S)-2-amino-4-[[(3S)-3-amino-4-oxo-4-selanylbutyl]disulfanyl]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7753 | 77.53% |
| Caco-2 | - | 0.9056 | 90.56% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6471 | 64.71% |
| OATP2B1 inhibitior | - | 0.8471 | 84.71% |
| OATP1B1 inhibitior | + | 0.9550 | 95.50% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9083 | 90.83% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | - | 0.7149 | 71.49% |
| CYP2C9 substrate | + | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.7908 | 79.08% |
| CYP3A4 inhibition | - | 0.7161 | 71.61% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.8451 | 84.51% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5427 | 54.27% |
| Eye corrosion | - | 0.9591 | 95.91% |
| Eye irritation | - | 0.8203 | 82.03% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.8841 | 88.41% |
| Ames mutagenesis | - | 0.5578 | 55.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6446 | 64.46% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6525 | 65.25% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7703 | 77.03% |
| Acute Oral Toxicity (c) | III | 0.6341 | 63.41% |
| Estrogen receptor binding | - | 0.5564 | 55.64% |
| Androgen receptor binding | - | 0.5402 | 54.02% |
| Thyroid receptor binding | + | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | - | 0.7307 | 73.07% |
| Aromatase binding | - | 0.8461 | 84.61% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.9298 | 92.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.7136 | 71.36% |
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 | 96.31% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.83% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.94% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.51% | 99.17% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 87.18% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.25% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.54% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163189336 |
| LOTUS | LTS0211033 |
| wikiData | Q105223641 |