clasto-Lactacystin beta-lactone
| Internal ID | 958926bb-85f9-482f-8d98-99e7eb172c29 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6+,7+,10-/m1/s1 |
| InChI Key | FWPWHHUJACGNMZ-NBBQQVJHSA-N |
| Popularity | 162 references in papers |
| Molecular Formula | C10H15NO4 |
| Molecular Weight | 213.23 g/mol |
| Exact Mass | 213.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| clasto-Lactacystin |A-lactone |
| clasto-lactacystin beta-lactone |
| 154226-60-5 |
| (-)-Omuralide |
| (1R,4R,5S)-1-[(1S)-1-Hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| 6-Oxa-2-azabicyclo[3.2.0]heptane-3,7-dione, 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-, (1R,4R,5S)- |
| Clasto-Lactacystin Beta -lactone |
| (1S,2R,5R)-5-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-7-oxa-4-azabicyclo[3.2.0]heptane-3,6-dione |
| CHEMBL381627 |
| SCHEMBL8234083 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4660 | 46.60% |
| Caco-2 | - | 0.6959 | 69.59% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5222 | 52.22% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | - | 0.5842 | 58.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8435 | 84.35% |
| CYP3A4 inhibition | - | 0.9750 | 97.50% |
| CYP2C9 inhibition | - | 0.9106 | 91.06% |
| CYP2C19 inhibition | - | 0.9301 | 93.01% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9217 | 92.17% |
| CYP2C8 inhibition | - | 0.9856 | 98.56% |
| CYP inhibitory promiscuity | - | 0.9896 | 98.96% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7343 | 73.43% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9615 | 96.15% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7253 | 72.53% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7304 | 73.04% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7337 | 73.37% |
| Acute Oral Toxicity (c) | III | 0.4977 | 49.77% |
| Estrogen receptor binding | - | 0.5263 | 52.63% |
| Androgen receptor binding | - | 0.5324 | 53.24% |
| Thyroid receptor binding | - | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | - | 0.7991 | 79.91% |
| Aromatase binding | - | 0.8125 | 81.25% |
| PPAR gamma | - | 0.6569 | 65.69% |
| Honey bee toxicity | - | 0.8940 | 89.40% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6293 | 62.93% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.89% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.45% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.19% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.60% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.70% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.07% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.81% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.44% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.26% | 92.88% |
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 | 9794358 |
| LOTUS | LTS0225871 |
| wikiData | Q76411424 |