3-epi-Sulphostin
| Internal ID | 3fa8f935-8c59-4850-9174-8c80aa9bdf51 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [amino-[(3R)-3-amino-2-oxopiperidin-1-yl]phosphoryl]sulfamic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H13N4O5PS/c6-4-2-1-3-9(5(4)10)15(7,11)8-16(12,13)14/h4H,1-3,6H2,(H3,7,8,11)(H,12,13,14)/t4-,15?/m1/s1 |
| InChI Key | AYVBXTCIPLYEBG-SLNZODJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H13N4O5PS |
| Molecular Weight | 272.22 g/mol |
| Exact Mass | 272.03442770 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | -5.00 |
| Atomic LogP (AlogP) | -1.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| SCHEMBL4076660 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7821 | 78.21% |
| Caco-2 | - | 0.7695 | 76.95% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5502 | 55.02% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9666 | 96.66% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9117 | 91.17% |
| P-glycoprotein inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein substrate | - | 0.7775 | 77.75% |
| CYP3A4 substrate | - | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7306 | 73.06% |
| CYP3A4 inhibition | - | 0.9758 | 97.58% |
| CYP2C9 inhibition | - | 0.8156 | 81.56% |
| CYP2C19 inhibition | - | 0.8096 | 80.96% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.8077 | 80.77% |
| CYP2C8 inhibition | - | 0.9782 | 97.82% |
| CYP inhibitory promiscuity | - | 0.9953 | 99.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6008 | 60.08% |
| Carcinogenicity (trinary) | Non-required | 0.6194 | 61.94% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.9929 | 99.29% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5731 | 57.31% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8277 | 82.77% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5344 | 53.44% |
| Acute Oral Toxicity (c) | III | 0.5675 | 56.75% |
| Estrogen receptor binding | - | 0.8614 | 86.14% |
| Androgen receptor binding | - | 0.6705 | 67.05% |
| Thyroid receptor binding | - | 0.6260 | 62.60% |
| Glucocorticoid receptor binding | - | 0.5247 | 52.47% |
| Aromatase binding | - | 0.6464 | 64.64% |
| PPAR gamma | - | 0.5926 | 59.26% |
| Honey bee toxicity | - | 0.7429 | 74.29% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6632 | 66.32% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV |
21 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.85% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.65% | 93.03% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 92.65% | 80.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.62% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.11% | 91.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.10% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.71% | 83.82% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 84.51% | 94.01% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.98% | 93.04% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.70% | 83.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.18% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.10% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.40% | 96.43% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.03% | 98.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.03% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20594527 |
| LOTUS | LTS0008229 |
| wikiData | Q104921395 |