7-Hexyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione
| Internal ID | c70bb5e3-c137-4d3a-a4d0-2249f8cdaaa0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | 7-hexyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H21NO4/c1-2-3-4-5-6-9-7-11(15)13-10(8-14)12(16)17-9/h9-10,14H,2-8H2,1H3,(H,13,15) |
| InChI Key | STXCXCAUQNUQQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H21NO4 |
| Molecular Weight | 243.30 g/mol |
| Exact Mass | 243.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7350 | 73.50% |
| Caco-2 | - | 0.5757 | 57.57% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6575 | 65.75% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9465 | 94.65% |
| P-glycoprotein inhibitior | - | 0.9149 | 91.49% |
| P-glycoprotein substrate | - | 0.5350 | 53.50% |
| CYP3A4 substrate | - | 0.5504 | 55.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8115 | 81.15% |
| CYP2C9 inhibition | - | 0.9306 | 93.06% |
| CYP2C19 inhibition | - | 0.9166 | 91.66% |
| CYP2D6 inhibition | - | 0.8922 | 89.22% |
| CYP1A2 inhibition | - | 0.8824 | 88.24% |
| CYP2C8 inhibition | - | 0.9233 | 92.33% |
| CYP inhibitory promiscuity | - | 0.9890 | 98.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6635 | 66.35% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.7411 | 74.11% |
| Skin irritation | - | 0.7903 | 79.03% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.9078 | 90.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6341 | 63.41% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5002 | 50.02% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7730 | 77.30% |
| Acute Oral Toxicity (c) | III | 0.6803 | 68.03% |
| Estrogen receptor binding | - | 0.5167 | 51.67% |
| Androgen receptor binding | - | 0.6616 | 66.16% |
| Thyroid receptor binding | - | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | - | 0.5780 | 57.80% |
| Aromatase binding | - | 0.6932 | 69.32% |
| PPAR gamma | + | 0.5957 | 59.57% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6833 | 68.33% |
| Fish aquatic toxicity | - | 0.5444 | 54.44% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.94% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.22% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.79% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.49% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.43% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.63% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.27% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.14% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.92% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.46% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.31% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.23% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.17% | 94.45% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.74% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.41% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.71% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.02% | 88.56% |
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 | 162891165 |
| LOTUS | LTS0238759 |
| wikiData | Q104197650 |