sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;dihydrate
| Internal ID | 4bf5e11e-aa5a-47e7-a026-d97f5be8ca9a |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines |
| IUPAC Name | sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;dihydrate |
| SMILES (Canonical) | CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O.O.[Na+] |
| SMILES (Isomeric) | CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O.O.[Na+] |
| InChI | InChI=1S/C13H16NO5.C7H8N4O2.Hg.Na.2H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);3H,1-2H3,(H,8,9);;;2*1H2/q;;;+1;;/p-1 |
| InChI Key | CKESVQPODPXKGQ-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27HgN5NaO9 |
| Molecular Weight | 705.00 g/mol |
| Exact Mass | 706.141290 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -6.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;dihydrate](https://plantaedb.com/storage/docs/compounds/2023/07/0af5da40-267a-11ee-ad34-070980f81891.jpg "2D Structure of sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;dihydrate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8657 | 86.57% |
| Caco-2 | - | 0.5526 | 55.26% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.3304 | 33.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9609 | 96.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6409 | 64.09% |
| P-glycoprotein inhibitior | - | 0.8333 | 83.33% |
| P-glycoprotein substrate | + | 0.7678 | 76.78% |
| CYP3A4 substrate | + | 0.6606 | 66.06% |
| CYP2C9 substrate | - | 0.6059 | 60.59% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.7344 | 73.44% |
| CYP2C19 inhibition | - | 0.6549 | 65.49% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.7078 | 70.78% |
| CYP2C8 inhibition | + | 0.5695 | 56.95% |
| CYP inhibitory promiscuity | - | 0.7494 | 74.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5964 | 59.64% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9797 | 97.97% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5693 | 56.93% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5667 | 56.67% |
| Acute Oral Toxicity (c) | III | 0.5626 | 56.26% |
| Estrogen receptor binding | - | 0.5985 | 59.85% |
| Androgen receptor binding | - | 0.5165 | 51.65% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | - | 0.5467 | 54.67% |
| Aromatase binding | - | 0.5937 | 59.37% |
| PPAR gamma | - | 0.5793 | 57.93% |
| Honey bee toxicity | - | 0.7915 | 79.15% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5386 | 53.86% |
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 | 99.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.52% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.43% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.98% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.78% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.03% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.02% | 90.00% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 88.29% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.21% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.52% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 80.66% | 89.76% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.59% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.57% | 95.17% |
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