2-amino-N-[4-amino-3-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide
| Internal ID | c91793c0-2a31-4f65-9457-c6d3640e092b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 2-amino-N-[4-amino-3-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide |
| SMILES (Canonical) | CCNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)OC)N)N |
| SMILES (Isomeric) | CCNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)OC)N)N |
| InChI | InChI=1S/C18H37N5O5/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3 |
| InChI Key | XKGUGTMUSMUVIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H37N5O5 |
| Molecular Weight | 403.50 g/mol |
| Exact Mass | 403.27946930 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -2.29 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-amino-N-[4-amino-3-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/3339f220-858a-11ee-9879-9b022c84b2a3.jpg "2D Structure of 2-amino-N-[4-amino-3-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-N-methylacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8816 | 88.16% |
| Caco-2 | - | 0.7927 | 79.27% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6549 | 65.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7250 | 72.50% |
| P-glycoprotein inhibitior | - | 0.7208 | 72.08% |
| P-glycoprotein substrate | - | 0.5251 | 52.51% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.9274 | 92.74% |
| CYP2C9 inhibition | - | 0.9059 | 90.59% |
| CYP2C19 inhibition | - | 0.9324 | 93.24% |
| CYP2D6 inhibition | - | 0.7884 | 78.84% |
| CYP1A2 inhibition | - | 0.9430 | 94.30% |
| CYP2C8 inhibition | - | 0.5936 | 59.36% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9838 | 98.38% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6464 | 64.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4810 | 48.10% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5459 | 54.59% |
| Acute Oral Toxicity (c) | III | 0.6446 | 64.46% |
| Estrogen receptor binding | + | 0.6573 | 65.73% |
| Androgen receptor binding | - | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5133 | 51.33% |
| PPAR gamma | + | 0.5697 | 56.97% |
| Honey bee toxicity | - | 0.7605 | 76.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8428 | 84.28% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.52% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.64% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.50% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 93.96% | 96.01% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.28% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.87% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.00% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.67% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.62% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.23% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.41% | 98.95% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 84.83% | 91.83% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.25% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.17% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.78% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.50% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.64% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3068826 |
| LOTUS | LTS0060309 |
| wikiData | Q105329471 |