Staphyloamide A
| Internal ID | e0da749c-7720-44e3-80cc-536259373074 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,8aR)-3-butan-2-yl-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18N2O3/c1-3-7(2)8-9(14)13-6-4-5-11(13,16)10(15)12-8/h7-8,16H,3-6H2,1-2H3,(H,12,15)/t7?,8-,11-/m1/s1 |
| InChI Key | JQIOBJUVYWKCSU-XLQYWTITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H18N2O3 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8040 | 80.40% |
| Caco-2 | + | 0.6352 | 63.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7219 | 72.19% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8610 | 86.10% |
| BSEP inhibitior | - | 0.9344 | 93.44% |
| P-glycoprotein inhibitior | - | 0.9544 | 95.44% |
| P-glycoprotein substrate | - | 0.5903 | 59.03% |
| CYP3A4 substrate | - | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.9682 | 96.82% |
| CYP2C9 inhibition | - | 0.9377 | 93.77% |
| CYP2C19 inhibition | - | 0.9070 | 90.70% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | - | 0.9279 | 92.79% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6405 | 64.05% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6280 | 62.80% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8952 | 89.52% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5899 | 58.99% |
| Acute Oral Toxicity (c) | III | 0.6236 | 62.36% |
| Estrogen receptor binding | - | 0.6265 | 62.65% |
| Androgen receptor binding | - | 0.6604 | 66.04% |
| Thyroid receptor binding | + | 0.5537 | 55.37% |
| Glucocorticoid receptor binding | - | 0.6456 | 64.56% |
| Aromatase binding | - | 0.7195 | 71.95% |
| PPAR gamma | - | 0.6846 | 68.46% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7992 | 79.92% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.03% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.48% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.69% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.37% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.21% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.53% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.46% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.14% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.18% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.40% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.95% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.83% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.80% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.16% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.14% | 99.23% |
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 | 102189256 |
| LOTUS | LTS0187387 |
| wikiData | Q77498468 |