(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
| Internal ID | f66e2723-1224-408f-9dea-3ef962e92129 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20BrNO4/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 | UPZYHLMZJCVNAY-YRRINSJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20BrNO4 |
| Molecular Weight | 358.23 g/mol |
| Exact Mass | 357.05757 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7aa8c5d0-81a5-11ee-923e-650a31a636ff.jpg "2D Structure of (1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7412 | 74.12% |
| Caco-2 | - | 0.7462 | 74.62% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6614 | 66.14% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8808 | 88.08% |
| P-glycoprotein inhibitior | - | 0.8997 | 89.97% |
| P-glycoprotein substrate | - | 0.6285 | 62.85% |
| CYP3A4 substrate | + | 0.5756 | 57.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.8811 | 88.11% |
| CYP2C9 inhibition | - | 0.8319 | 83.19% |
| CYP2C19 inhibition | - | 0.7855 | 78.55% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.8388 | 83.88% |
| CYP2C8 inhibition | - | 0.7551 | 75.51% |
| CYP inhibitory promiscuity | - | 0.9648 | 96.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8676 | 86.76% |
| Carcinogenicity (trinary) | Non-required | 0.4972 | 49.72% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9972 | 99.72% |
| Skin irritation | - | 0.7406 | 74.06% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | - | 0.5944 | 59.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6309 | 63.09% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6129 | 61.29% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.7053 | 70.53% |
| Androgen receptor binding | + | 0.6784 | 67.84% |
| Thyroid receptor binding | - | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.7209 | 72.09% |
| Aromatase binding | - | 0.5407 | 54.07% |
| PPAR gamma | - | 0.5394 | 53.94% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8884 | 88.84% |
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 | 96.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.86% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.53% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 87.83% | 93.85% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.01% | 90.08% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.16% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.69% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.55% | 88.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.39% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.51% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.25% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.94% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062838 |
| LOTUS | LTS0094219 |
| wikiData | Q105277101 |