Gentamicin Impurity
| Internal ID | 080a2623-4f3d-49c9-b996-f2205d17b558 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 2-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-5-methyl-4-(methylamino)oxane-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H27N3O6/c1-13(20)4-21-12(9(19)11(13)16-2)22-10-6(15)3-5(14)7(17)8(10)18/h5-12,16-20H,3-4,14-15H2,1-2H3 |
| InChI Key | ONKJLIUSEXIAKL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H27N3O6 |
| Molecular Weight | 321.37 g/mol |
| Exact Mass | 321.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -3.79 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| MCC0122 |
| 49751-51-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9640 | 96.40% |
| Caco-2 | - | 0.8440 | 84.40% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Lysosomes | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9585 | 95.85% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein substrate | - | 0.9054 | 90.54% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7242 | 72.42% |
| CYP3A4 inhibition | - | 0.9500 | 95.00% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | - | 0.8998 | 89.98% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8759 | 87.59% |
| CYP2C8 inhibition | - | 0.7014 | 70.14% |
| CYP inhibitory promiscuity | - | 0.8934 | 89.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5916 | 59.16% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9927 | 99.27% |
| Skin irritation | - | 0.8048 | 80.48% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5591 | 55.91% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5630 | 56.30% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5856 | 58.56% |
| Acute Oral Toxicity (c) | III | 0.6324 | 63.24% |
| Estrogen receptor binding | - | 0.5452 | 54.52% |
| Androgen receptor binding | - | 0.5706 | 57.06% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.6466 | 64.66% |
| Aromatase binding | + | 0.6113 | 61.13% |
| PPAR gamma | + | 0.6423 | 64.23% |
| Honey bee toxicity | - | 0.8027 | 80.27% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8973 | 89.73% |
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 | 97.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.19% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.43% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.28% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.39% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.50% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.71% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.62% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.43% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.28% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 83.62% | 97.03% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 82.55% | 97.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.60% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.53% | 82.69% |
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 | 14699894 |
| LOTUS | LTS0174178 |
| wikiData | Q75059640 |