S-(Indolylmethylthiohydroximoyl)-L-cysteine
| Internal ID | d6b67308-a96c-4be6-9410-79301c31c0df |
| Taxonomy | Organic acids and derivatives > Thiohydroximic acids and derivatives > Thiohydroximic acids > S-alkyl-thiohydroximates |
| IUPAC Name | (2R)-2-amino-3-[(Z)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1 |
| InChI Key | GREVXYZKHGJYAU-HPCMQXCGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H15N3O3S |
| Molecular Weight | 293.34 g/mol |
| Exact Mass | 293.08341252 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEBI:80546 |
| (2R)-2-amino-3-[(Z)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | - | 0.8096 | 80.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4270 | 42.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6399 | 63.99% |
| P-glycoprotein inhibitior | - | 0.9549 | 95.49% |
| P-glycoprotein substrate | - | 0.8004 | 80.04% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.6987 | 69.87% |
| CYP3A4 inhibition | - | 0.8370 | 83.70% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.7737 | 77.37% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.5874 | 58.74% |
| CYP2C8 inhibition | - | 0.7573 | 75.73% |
| CYP inhibitory promiscuity | - | 0.8975 | 89.75% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6203 | 62.03% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9875 | 98.75% |
| Skin irritation | - | 0.7862 | 78.62% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6359 | 63.59% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8284 | 82.84% |
| Nephrotoxicity | - | 0.9375 | 93.75% |
| Acute Oral Toxicity (c) | III | 0.4819 | 48.19% |
| Estrogen receptor binding | + | 0.5844 | 58.44% |
| Androgen receptor binding | - | 0.6103 | 61.03% |
| Thyroid receptor binding | - | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.7546 | 75.46% |
| Aromatase binding | + | 0.7239 | 72.39% |
| PPAR gamma | + | 0.7343 | 73.43% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8719 | 87.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.31% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.40% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.21% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.23% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.05% | 83.10% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 86.39% | 95.48% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.56% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.53% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25245902 |
| LOTUS | LTS0007025 |
| wikiData | Q27149590 |