S-(phenylacetothiohydroximoyl)-L-cysteine
| Internal ID | 8b0b9ec2-6b47-49d9-9ded-71123883f0c8 |
| Taxonomy | Organic acids and derivatives > Thiohydroximic acids and derivatives > Thiohydroximic acids > S-alkyl-thiohydroximates |
| IUPAC Name | (2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1 |
| InChI Key | DPHQZNQYOOCWSR-FWSONLODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14N2O3S |
| Molecular Weight | 254.31 g/mol |
| Exact Mass | 254.07251349 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:80979 |
| C17237 |
| (2R)-2-Amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9118 | 91.18% |
| Caco-2 | + | 0.5805 | 58.05% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9531 | 95.31% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9131 | 91.31% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.9170 | 91.70% |
| CYP3A4 substrate | - | 0.6949 | 69.49% |
| CYP2C9 substrate | + | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.7221 | 72.21% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.8895 | 88.95% |
| CYP2C19 inhibition | - | 0.8400 | 84.00% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | - | 0.7570 | 75.70% |
| CYP2C8 inhibition | - | 0.8355 | 83.55% |
| CYP inhibitory promiscuity | - | 0.9542 | 95.42% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | + | 0.5846 | 58.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6589 | 65.89% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6114 | 61.14% |
| skin sensitisation | - | 0.8014 | 80.14% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8745 | 87.45% |
| Acute Oral Toxicity (c) | III | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.5783 | 57.83% |
| Androgen receptor binding | - | 0.5087 | 50.87% |
| Thyroid receptor binding | - | 0.7075 | 70.75% |
| Glucocorticoid receptor binding | - | 0.4753 | 47.53% |
| Aromatase binding | + | 0.6192 | 61.92% |
| PPAR gamma | + | 0.8039 | 80.39% |
| Honey bee toxicity | - | 0.9343 | 93.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9114 | 91.14% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.14% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.41% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.15% | 94.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.05% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.48% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25246415 |
| LOTUS | LTS0219772 |
| wikiData | Q27154947 |