Microguanidine 703
| Internal ID | 84884c56-cef0-4f77-839c-76e78f43b8a6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives |
| IUPAC Name | [5-[carbamimidoyl(3-methylbut-2-enyl)amino]-1-oxo-1-[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]oxypentan-2-yl]-trimethylazanium |
| SMILES (Canonical) | CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C(CCCN(CC=C(C)C)C(=N)N)[N+](C)(C)C |
| SMILES (Isomeric) | CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C(CCCN(CC=C(C)C)C(=N)N)[N+](C)(C)C |
| InChI | InChI=1S/C24H40N4O14S3/c1-16(2)11-13-27(24(25)26)12-7-8-20(28(4,5)6)23(29)40-17(3)22(42-45(36,37)38)18-9-10-21(41-44(33,34)35)19(14-18)15-39-43(30,31)32/h9-11,14,17,20,22H,7-8,12-13,15H2,1-6H3,(H5-,25,26,30,31,32,33,34,35,36,37,38)/p+1 |
| InChI Key | YRCMJUMYISWWOS-UHFFFAOYSA-O |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H41N4O14S3+ |
| Molecular Weight | 705.80 g/mol |
| Exact Mass | 705.17814052 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 18 |
| MGD-703 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5300 | 53.00% |
| Caco-2 | - | 0.8286 | 82.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5004 | 50.04% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8249 | 82.49% |
| P-glycoprotein inhibitior | + | 0.7710 | 77.10% |
| P-glycoprotein substrate | + | 0.7640 | 76.40% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.6083 | 60.83% |
| CYP2D6 substrate | - | 0.8062 | 80.62% |
| CYP3A4 inhibition | - | 0.9464 | 94.64% |
| CYP2C9 inhibition | - | 0.7004 | 70.04% |
| CYP2C19 inhibition | - | 0.6777 | 67.77% |
| CYP2D6 inhibition | - | 0.8436 | 84.36% |
| CYP1A2 inhibition | - | 0.6662 | 66.62% |
| CYP2C8 inhibition | + | 0.5600 | 56.00% |
| CYP inhibitory promiscuity | - | 0.9430 | 94.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5866 | 58.66% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.7582 | 75.82% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5443 | 54.43% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8162 | 81.62% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.5808 | 58.08% |
| Estrogen receptor binding | + | 0.7633 | 76.33% |
| Androgen receptor binding | + | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | + | 0.7716 | 77.16% |
| Aromatase binding | + | 0.6290 | 62.90% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.7497 | 74.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 97.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.92% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.10% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.53% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.50% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.39% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.66% | 96.90% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.86% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.37% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.13% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.13% | 100.00% |
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 | 146682330 |
| LOTUS | LTS0193033 |
| wikiData | Q105352719 |