1-[Cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
| Internal ID | cdfbeac9-ea61-4747-a68d-ef9ec47e72c8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione |
| SMILES (Canonical) | CCCC1C(=O)NC2(C1(OC2=O)C)C(C3CCCC=C3)O |
| SMILES (Isomeric) | CCCC1C(=O)NC2(C1(OC2=O)C)C(C3CCCC=C3)O |
| InChI | InChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19) |
| InChI Key | UIVOURYCXDWHCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23NO4 |
| Molecular Weight | 293.36 g/mol |
| Exact Mass | 293.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| PD139984 |
![2D Structure of 1-[Cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-cyclohex-2-en-1-ylhydroxymethyl-5-methyl-4-propyl-6-oxa-2-azabicyclo320heptane-37-dione.jpg "2D Structure of 1-[Cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7373 | 73.73% |
| Caco-2 | - | 0.6767 | 67.67% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6183 | 61.83% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | - | 0.8083 | 80.83% |
| P-glycoprotein inhibitior | - | 0.8974 | 89.74% |
| P-glycoprotein substrate | - | 0.5809 | 58.09% |
| CYP3A4 substrate | + | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.7927 | 79.27% |
| CYP2C9 inhibition | - | 0.7867 | 78.67% |
| CYP2C19 inhibition | - | 0.7976 | 79.76% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.8270 | 82.70% |
| CYP2C8 inhibition | - | 0.7577 | 75.77% |
| CYP inhibitory promiscuity | - | 0.9140 | 91.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5700 | 57.00% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9962 | 99.62% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9043 | 90.43% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6862 | 68.62% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.5363 | 53.63% |
| Estrogen receptor binding | + | 0.5514 | 55.14% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | - | 0.6221 | 62.21% |
| Glucocorticoid receptor binding | + | 0.6420 | 64.20% |
| Aromatase binding | - | 0.6715 | 67.15% |
| PPAR gamma | - | 0.5564 | 55.64% |
| Honey bee toxicity | - | 0.9186 | 91.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 | 97.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.69% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.74% | 90.00% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 91.15% | 93.85% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.95% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.86% | 90.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.08% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.19% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.69% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.71% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.07% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.90% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.82% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56670489 |
| LOTUS | LTS0150326 |
| wikiData | Q104198254 |