Salinosporamide G
| Internal ID | 8dadb405-9c86-463a-b77d-544bb3c7d154 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4S,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/t8-,9-,10+,13+,14+/m1/s1 |
| InChI Key | XSAPVTUEGDPTEC-ZBEZCMNISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H19NO4 |
| Molecular Weight | 265.30 g/mol |
| Exact Mass | 265.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL13257708 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5673 | 56.73% |
| Caco-2 | - | 0.7701 | 77.01% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7310 | 73.10% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein inhibitior | - | 0.8956 | 89.56% |
| P-glycoprotein substrate | - | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.5610 | 56.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.9653 | 96.53% |
| CYP2C9 inhibition | - | 0.8946 | 89.46% |
| CYP2C19 inhibition | - | 0.8748 | 87.48% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.9198 | 91.98% |
| CYP2C8 inhibition | - | 0.8614 | 86.14% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5590 | 55.90% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9992 | 99.92% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.6644 | 66.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5778 | 57.78% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6344 | 63.44% |
| Acute Oral Toxicity (c) | III | 0.5262 | 52.62% |
| Estrogen receptor binding | - | 0.5069 | 50.69% |
| Androgen receptor binding | + | 0.6611 | 66.11% |
| Thyroid receptor binding | - | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | - | 0.4678 | 46.78% |
| Aromatase binding | - | 0.6168 | 61.68% |
| PPAR gamma | - | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6942 | 69.42% |
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 | 96.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.09% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 91.53% | 93.85% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.08% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.18% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.54% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.07% | 92.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.98% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.56% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.26% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16118710 |
| LOTUS | LTS0026266 |
| wikiData | Q77502308 |