(2R)-2-acetamido-3-[(Z)-N-hydroxy-C-[hydroxy(phosphono)methyl]carbonimidoyl]sulfanylpropanoic acid
| Internal ID | b70348f7-ddf3-40f2-964f-05d7a48594ba |
| Taxonomy | Organic acids and derivatives > Thiohydroximic acids and derivatives > Thiohydroximic acids > S-alkyl-thiohydroximates |
| IUPAC Name | (2R)-2-acetamido-3-[(Z)-N-hydroxy-C-[hydroxy(phosphono)methyl]carbonimidoyl]sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H13N2O8PS/c1-3(10)8-4(6(11)12)2-19-5(9-14)7(13)18(15,16)17/h4,7,13-14H,2H2,1H3,(H,8,10)(H,11,12)(H2,15,16,17)/b9-5-/t4-,7?/m0/s1 |
| InChI Key | FZWZNRYXWVCQFM-UWXFRZKFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H13N2O8PS |
| Molecular Weight | 316.23 g/mol |
| Exact Mass | 316.01302355 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -1.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R)-2-acetamido-3-[(Z)-N-hydroxy-C-[hydroxy(phosphono)methyl]carbonimidoyl]sulfanylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-acetamido-3-z-n-hydroxy-c-hydroxyphosphonomethylcarbonimidoylsulfanylpropanoic-acid.jpg "2D Structure of (2R)-2-acetamido-3-[(Z)-N-hydroxy-C-[hydroxy(phosphono)methyl]carbonimidoyl]sulfanylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9565 | 95.65% |
| Caco-2 | - | 0.9295 | 92.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.7225 | 72.25% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9503 | 95.03% |
| P-glycoprotein inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein substrate | - | 0.8036 | 80.36% |
| CYP3A4 substrate | - | 0.5214 | 52.14% |
| CYP2C9 substrate | + | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.8871 | 88.71% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.8078 | 80.78% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8050 | 80.50% |
| CYP2C8 inhibition | - | 0.9620 | 96.20% |
| CYP inhibitory promiscuity | - | 0.9853 | 98.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5533 | 55.33% |
| Eye corrosion | - | 0.9658 | 96.58% |
| Eye irritation | - | 0.8727 | 87.27% |
| Skin irritation | - | 0.7438 | 74.38% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | + | 0.5193 | 51.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6203 | 62.03% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8277 | 82.77% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7377 | 73.77% |
| Acute Oral Toxicity (c) | III | 0.4937 | 49.37% |
| Estrogen receptor binding | + | 0.6210 | 62.10% |
| Androgen receptor binding | - | 0.6386 | 63.86% |
| Thyroid receptor binding | - | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | - | 0.7087 | 70.87% |
| Aromatase binding | - | 0.5348 | 53.48% |
| PPAR gamma | - | 0.5150 | 51.50% |
| Honey bee toxicity | - | 0.7377 | 73.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7773 | 77.73% |
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 | 95.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.52% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.05% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.09% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.99% | 87.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.45% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.80% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.86% | 94.33% |
| CHEMBL3663 | P62993 | Growth factor receptor-bound protein 2 | 82.42% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.94% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.42% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.05% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.32% | 94.45% |
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 | 138970710 |
| LOTUS | LTS0124658 |
| wikiData | Q105005220 |