Gentamicin A2
| Internal ID | a49bb0f1-2822-4644-a944-fe413ed2d3b9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | (2R,3R,4S,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 |
| InChI Key | BIVUTZYWJNTGDG-GTMVCPGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H33N3O11 |
| Molecular Weight | 455.50 g/mol |
| Exact Mass | 455.21150888 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | -6.60 |
| Atomic LogP (AlogP) | -6.62 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 5 |
| CHEBI:81279 |
| C17701 |
| Q27155220 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9852 | 98.52% |
| Caco-2 | - | 0.9050 | 90.50% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Lysosomes | 0.5311 | 53.11% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9048 | 90.48% |
| P-glycoprotein inhibitior | - | 0.9107 | 91.07% |
| P-glycoprotein substrate | - | 0.9324 | 93.24% |
| CYP3A4 substrate | + | 0.5364 | 53.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7688 | 76.88% |
| CYP3A4 inhibition | - | 0.9558 | 95.58% |
| CYP2C9 inhibition | - | 0.9287 | 92.87% |
| CYP2C19 inhibition | - | 0.9141 | 91.41% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.9138 | 91.38% |
| CYP2C8 inhibition | - | 0.8071 | 80.71% |
| CYP inhibitory promiscuity | - | 0.9239 | 92.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.8164 | 81.64% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8330 | 83.30% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7021 | 70.21% |
| skin sensitisation | - | 0.9296 | 92.96% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7669 | 76.69% |
| Acute Oral Toxicity (c) | IV | 0.6610 | 66.10% |
| Estrogen receptor binding | - | 0.6323 | 63.23% |
| Androgen receptor binding | - | 0.7702 | 77.02% |
| Thyroid receptor binding | + | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | - | 0.4732 | 47.32% |
| Aromatase binding | - | 0.6088 | 60.88% |
| PPAR gamma | - | 0.4878 | 48.78% |
| Honey bee toxicity | - | 0.7123 | 71.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9737 | 97.37% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.40% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.16% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 92.00% | 98.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.84% | 95.58% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.13% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.74% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.98% | 97.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.74% | 95.83% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.12% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.05% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46173980 |
| LOTUS | LTS0038555 |
| wikiData | Q27155220 |