(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
| Internal ID | 04737dbd-3933-4c4f-b03e-5bd342097b00 |
| 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-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | CC12C(C(=O)NC1(C(=O)O2)CC3CCCC=C3)CCCl |
| SMILES (Isomeric) | C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)C[C@H]3CCCC=C3)CCCl |
| InChI | InChI=1S/C15H20ClNO3/c1-14-11(7-8-16)12(18)17-15(14,13(19)20-14)9-10-5-3-2-4-6-10/h3,5,10-11H,2,4,6-9H2,1H3,(H,17,18)/t10-,11+,14+,15+/m1/s1 |
| InChI Key | URJGVVMJOFUXRZ-PKIAMQTDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20ClNO3 |
| Molecular Weight | 297.78 g/mol |
| Exact Mass | 297.1131712 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/345b7bc0-8740-11ee-97cd-bf0de6d7a747.jpg "2D Structure of (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.7358 | 73.58% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6223 | 62.23% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7756 | 77.56% |
| P-glycoprotein inhibitior | - | 0.8979 | 89.79% |
| P-glycoprotein substrate | - | 0.7262 | 72.62% |
| CYP3A4 substrate | + | 0.6181 | 61.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.8893 | 88.93% |
| CYP2C9 inhibition | - | 0.8269 | 82.69% |
| CYP2C19 inhibition | - | 0.7243 | 72.43% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.7680 | 76.80% |
| CYP2C8 inhibition | - | 0.6709 | 67.09% |
| CYP inhibitory promiscuity | - | 0.8494 | 84.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7644 | 76.44% |
| Carcinogenicity (trinary) | Non-required | 0.5114 | 51.14% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9945 | 99.45% |
| Skin irritation | - | 0.7362 | 73.62% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8205 | 82.05% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8090 | 80.90% |
| Acute Oral Toxicity (c) | III | 0.6004 | 60.04% |
| Estrogen receptor binding | + | 0.6249 | 62.49% |
| Androgen receptor binding | + | 0.6766 | 67.66% |
| Thyroid receptor binding | - | 0.5876 | 58.76% |
| Glucocorticoid receptor binding | + | 0.6464 | 64.64% |
| Aromatase binding | + | 0.5264 | 52.64% |
| PPAR gamma | + | 0.6075 | 60.75% |
| Honey bee toxicity | - | 0.8588 | 85.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9086 | 90.86% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.22% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.56% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.24% | 94.73% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 84.57% | 93.85% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.55% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.50% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.78% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.47% | 95.93% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.84% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.70% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.88% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.68% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.05% | 93.03% |
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 | 22833283 |
| LOTUS | LTS0136751 |
| wikiData | Q105277802 |