Salinosporamide I
| Internal ID | f32c5b93-1f11-4a1f-b288-5b853d8b246c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22ClNO4/c1-2-15-11(8-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-4-3-5-7-10/h4,6,10-12,19H,2-3,5,7-9H2,1H3,(H,18,20)/t10-,11+,12+,15+,16+/m1/s1 |
| InChI Key | OHEOUKCSOLOBHI-BFPXCNAZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H22ClNO4 |
| Molecular Weight | 327.80 g/mol |
| Exact Mass | 327.1237359 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL191700 |
| SCHEMBL8142727 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8188 | 81.88% |
| Caco-2 | - | 0.6823 | 68.23% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6853 | 68.53% |
| P-glycoprotein inhibitior | - | 0.8465 | 84.65% |
| P-glycoprotein substrate | - | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.5757 | 57.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.8672 | 86.72% |
| CYP2C19 inhibition | - | 0.7877 | 78.77% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.8393 | 83.93% |
| CYP2C8 inhibition | - | 0.6643 | 66.43% |
| CYP inhibitory promiscuity | - | 0.9717 | 97.17% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7687 | 76.87% |
| Carcinogenicity (trinary) | Non-required | 0.4701 | 47.01% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9974 | 99.74% |
| Skin irritation | - | 0.7562 | 75.62% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5610 | 56.10% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6109 | 61.09% |
| Acute Oral Toxicity (c) | III | 0.5879 | 58.79% |
| Estrogen receptor binding | + | 0.5707 | 57.07% |
| Androgen receptor binding | + | 0.6545 | 65.45% |
| Thyroid receptor binding | - | 0.5378 | 53.78% |
| Glucocorticoid receptor binding | + | 0.6384 | 63.84% |
| Aromatase binding | - | 0.5955 | 59.55% |
| PPAR gamma | + | 0.6274 | 62.74% |
| Honey bee toxicity | - | 0.8771 | 87.71% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8695 | 86.95% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.95% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.02% | 90.00% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 90.55% | 93.85% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.45% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.31% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.65% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.90% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.27% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.50% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.21% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.37% | 89.34% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.42% | 88.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.35% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22833282 |
| LOTUS | LTS0137346 |
| wikiData | Q77281248 |