7-Amino-2-[hydroxy-(2-hydroxy-5-methoxy-2-methyl-6-oxocyclohexylidene)methyl]-2-methyl-1,3-oxazocane-4,8-dione
| Internal ID | 70231d88-e161-4e15-818a-6dbfb0cc94d8 |
| 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-amino-2-[hydroxy-(2-hydroxy-5-methoxy-2-methyl-6-oxocyclohexylidene)methyl]-2-methyl-1,3-oxazocane-4,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N2O7/c1-15(23)7-6-9(24-3)12(20)11(15)13(21)16(2)18-10(19)5-4-8(17)14(22)25-16/h8-9,21,23H,4-7,17H2,1-3H3,(H,18,19) |
| InChI Key | HIOTXNMZYVEMGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24N2O7 |
| Molecular Weight | 356.37 g/mol |
| Exact Mass | 356.15835111 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.58 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-Amino-2-[hydroxy-(2-hydroxy-5-methoxy-2-methyl-6-oxocyclohexylidene)methyl]-2-methyl-1,3-oxazocane-4,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c6b6aa90-8062-11ee-8b8c-a7d2f3b4b255.jpg "2D Structure of 7-Amino-2-[hydroxy-(2-hydroxy-5-methoxy-2-methyl-6-oxocyclohexylidene)methyl]-2-methyl-1,3-oxazocane-4,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4869 | 48.69% |
| Caco-2 | - | 0.5862 | 58.62% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3345 | 33.45% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8893 | 88.93% |
| BSEP inhibitior | - | 0.8675 | 86.75% |
| P-glycoprotein inhibitior | - | 0.8423 | 84.23% |
| P-glycoprotein substrate | - | 0.6650 | 66.50% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.8925 | 89.25% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8985 | 89.85% |
| CYP2C8 inhibition | - | 0.6422 | 64.22% |
| CYP inhibitory promiscuity | - | 0.9238 | 92.38% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5409 | 54.09% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | - | 0.7516 | 75.16% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5795 | 57.95% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5249 | 52.49% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5470 | 54.70% |
| Acute Oral Toxicity (c) | III | 0.5695 | 56.95% |
| Estrogen receptor binding | - | 0.5062 | 50.62% |
| Androgen receptor binding | + | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.6699 | 66.99% |
| Glucocorticoid receptor binding | + | 0.7221 | 72.21% |
| Aromatase binding | - | 0.5513 | 55.13% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8473 | 84.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6099 | 60.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.96% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.94% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.71% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.66% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.55% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.95% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 84.57% | 95.55% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.74% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 83.03% | 91.96% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.11% | 92.88% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.76% | 91.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816655 |
| LOTUS | LTS0027863 |
| wikiData | Q104167898 |