Salinosporamide F
| Internal ID | 8cebd2f6-c601-4535-8c8a-9a53d5ae86b2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4S,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | CC12C(C(=O)NC1(C(=O)O2)C(C3CCCC=C3)O)CCCl |
| SMILES (Isomeric) | C[C@]12[C@@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl |
| InChI | InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10-,11+,14+,15+/m1/s1 |
| InChI Key | NGWSFRIPKNWYAO-XWKQNIGYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H20ClNO4 |
| Molecular Weight | 313.77 g/mol |
| Exact Mass | 313.1080858 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| SCHEMBL8233739 |
| CHEMBL2096820 |
| NCGC00344630-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7786 | 77.86% |
| Caco-2 | - | 0.7652 | 76.52% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7169 | 71.69% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8919 | 89.19% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8657 | 86.57% |
| P-glycoprotein inhibitior | - | 0.8786 | 87.86% |
| P-glycoprotein substrate | - | 0.6312 | 63.12% |
| CYP3A4 substrate | + | 0.6030 | 60.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.8917 | 89.17% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.7748 | 77.48% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8391 | 83.91% |
| CYP2C8 inhibition | - | 0.6961 | 69.61% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7944 | 79.44% |
| Carcinogenicity (trinary) | Non-required | 0.5015 | 50.15% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9968 | 99.68% |
| Skin irritation | - | 0.7386 | 73.86% |
| Skin corrosion | - | 0.9026 | 90.26% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6029 | 60.29% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | + | 0.6039 | 60.39% |
| Androgen receptor binding | + | 0.6621 | 66.21% |
| Thyroid receptor binding | - | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.6598 | 65.98% |
| Aromatase binding | - | 0.5834 | 58.34% |
| PPAR gamma | - | 0.5123 | 51.23% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8759 | 87.59% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 |
0.604 nM |
IC50 |
via Super-PRED
|
| CHEMBL3492 | P49721 | Proteasome Macropain subunit |
28 nM |
IC50 |
via Super-PRED
|
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 |
3.5 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.99% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.87% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.32% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22833280 |
| LOTUS | LTS0031600 |
| wikiData | Q75068949 |