Bis-1,2-{[(Z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbonyl}-piperazine
| Internal ID | b0dc30f8-fe4c-4e3b-89c7-1925201af0e9 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Piperazine carboxylic acids and derivatives > Piperazine carboxylic acids |
| IUPAC Name | 5-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazine-1-carbonyl]oxy-2-methyl-1,3-dioxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24) |
| InChI Key | GNQQJZKGGHOMBD-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C18H26N2O12 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.14857427 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.69 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2a3x |
| SCHEMBL13818253 |
| DB07580 |
| PD037695 |
| PD059100 |
| NS00073243 |
| Q27096798 |
| ({cis)-5,5'-[piperazine-1,4-diylbis(carbonyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid) |
![2D Structure of Bis-1,2-{[(Z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbonyl}-piperazine](https://plantaedb.com/storage/docs/compounds/2023/11/bis-12-z-2carboxy-2-methyl-13-dioxane-5-yloxycarbonyl-piperazine.jpg "2D Structure of Bis-1,2-{[(Z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbonyl}-piperazine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5446 | 54.46% |
| Caco-2 | - | 0.7824 | 78.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5205 | 52.05% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7073 | 70.73% |
| P-glycoprotein inhibitior | - | 0.4390 | 43.90% |
| P-glycoprotein substrate | - | 0.8415 | 84.15% |
| CYP3A4 substrate | + | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.9138 | 91.38% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.8606 | 86.06% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9033 | 90.33% |
| CYP2C8 inhibition | - | 0.9469 | 94.69% |
| CYP inhibitory promiscuity | - | 0.9677 | 96.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5634 | 56.34% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9067 | 90.67% |
| Skin irritation | - | 0.8076 | 80.76% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7501 | 75.01% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8931 | 89.31% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5829 | 58.29% |
| Acute Oral Toxicity (c) | III | 0.6236 | 62.36% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.5204 | 52.04% |
| Thyroid receptor binding | - | 0.5220 | 52.20% |
| Glucocorticoid receptor binding | + | 0.5376 | 53.76% |
| Aromatase binding | + | 0.5182 | 51.82% |
| PPAR gamma | - | 0.5350 | 53.50% |
| Honey bee toxicity | - | 0.8953 | 89.53% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | - | 0.4280 | 42.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.62% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.95% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 88.27% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.53% | 99.23% |
| CHEMBL4191 | Q99685 | Monoglyceride lipase | 82.62% | 97.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.33% | 98.95% |
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 | 4369594 |
| LOTUS | LTS0152736 |
| wikiData | Q105013122 |