Galegine sulfate
| Internal ID | 939c8934-0146-4855-be28-f9812ef4a390 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Organic sulfuric acids |
| IUPAC Name | 2-(3-methylbut-2-enyl)guanidine;sulfuric acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4) |
| InChI Key | IMNZDWZLEPDBAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H15N3O4S |
| Molecular Weight | 225.27 g/mol |
| Exact Mass | 225.07832714 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 20284-78-0 |
| Galegine xsulfate |
| 2-(3-methylbut-2-enyl)guanidine;sulfuric acid |
| NSC76016 |
| 2-(3-methylbut-2-enyl)guanidine sulfate |
| GUANIDINE, (3-METHYL-2-BUTENYL)-, SULFATE |
| Galegine, sulfae |
| Galeginexsulfate |
| CHEMBL2004717 |
| NIOSH/MF3688000 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6366 | 63.66% |
| Caco-2 | + | 0.5933 | 59.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4804 | 48.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9596 | 95.96% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein inhibitior | - | 0.9855 | 98.55% |
| P-glycoprotein substrate | - | 0.9406 | 94.06% |
| CYP3A4 substrate | - | 0.6780 | 67.80% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8082 | 80.82% |
| CYP3A4 inhibition | - | 0.9748 | 97.48% |
| CYP2C9 inhibition | - | 0.7779 | 77.79% |
| CYP2C19 inhibition | - | 0.7799 | 77.99% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | - | 0.7802 | 78.02% |
| CYP2C8 inhibition | - | 0.9902 | 99.02% |
| CYP inhibitory promiscuity | - | 0.9807 | 98.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9325 | 93.25% |
| Eye irritation | + | 0.6766 | 67.66% |
| Skin irritation | - | 0.7115 | 71.15% |
| Skin corrosion | - | 0.8242 | 82.42% |
| Ames mutagenesis | - | 0.5748 | 57.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6696 | 66.96% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7864 | 78.64% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6447 | 64.47% |
| Acute Oral Toxicity (c) | III | 0.6021 | 60.21% |
| Estrogen receptor binding | - | 0.9596 | 95.96% |
| Androgen receptor binding | - | 0.9251 | 92.51% |
| Thyroid receptor binding | - | 0.7945 | 79.45% |
| Glucocorticoid receptor binding | - | 0.8212 | 82.12% |
| Aromatase binding | - | 0.8008 | 80.08% |
| PPAR gamma | - | 0.7879 | 78.79% |
| Honey bee toxicity | - | 0.8516 | 85.16% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8853 | 88.53% |
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 | 90.07% | 96.09% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 88.99% | 97.88% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.70% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.32% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.21% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.70% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
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compound!
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