3-Benzyl-3-hydroxy-6-(methylamino)-6-(2-methylpropyl)morpholine-2,5-dione
| Internal ID | 19ad14df-e7e8-4104-8eed-7622e7a9ed2d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-benzyl-3-hydroxy-6-(methylamino)-6-(2-methylpropyl)morpholine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N2O4/c1-11(2)9-16(17-3)13(19)18-15(21,14(20)22-16)10-12-7-5-4-6-8-12/h4-8,11,17,21H,9-10H2,1-3H3,(H,18,19) |
| InChI Key | DPVKIQKSCWSCBE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22N2O4 |
| Molecular Weight | 306.36 g/mol |
| Exact Mass | 306.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5461 | 54.61% |
| Caco-2 | + | 0.7127 | 71.27% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3755 | 37.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9146 | 91.46% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9818 | 98.18% |
| BSEP inhibitior | - | 0.5169 | 51.69% |
| P-glycoprotein inhibitior | - | 0.8495 | 84.95% |
| P-glycoprotein substrate | - | 0.7219 | 72.19% |
| CYP3A4 substrate | - | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8535 | 85.35% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.9273 | 92.73% |
| CYP2C19 inhibition | - | 0.9243 | 92.43% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.9340 | 93.40% |
| CYP2C8 inhibition | - | 0.8264 | 82.64% |
| CYP inhibitory promiscuity | - | 0.9751 | 97.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6466 | 64.66% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9804 | 98.04% |
| Skin irritation | - | 0.7864 | 78.64% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4022 | 40.22% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5874 | 58.74% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6161 | 61.61% |
| Acute Oral Toxicity (c) | III | 0.6349 | 63.49% |
| Estrogen receptor binding | - | 0.6213 | 62.13% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7584 | 75.84% |
| Aromatase binding | - | 0.5101 | 51.01% |
| PPAR gamma | - | 0.7810 | 78.10% |
| Honey bee toxicity | - | 0.8714 | 87.14% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5296 | 52.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.74% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.89% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.55% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.23% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.78% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10018031 |
| LOTUS | LTS0221745 |
| wikiData | Q103818629 |