3-Amino-2-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
| Internal ID | 6e3fd137-d185-4b0a-8fd5-8fc8a2b87264 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 3-amino-2-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H34N4O4/c1-4-20-8-9-5-6-10(17)16(23-9)24-15-11(18)7-12(22-3)13(19-2)14(15)21/h9-16,19-21H,4-8,17-18H2,1-3H3 |
| InChI Key | MBIKACINXASGTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H34N4O4 |
| Molecular Weight | 346.47 g/mol |
| Exact Mass | 346.25800558 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-Amino-2-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3-amino-2-3-amino-6-ethylaminomethyloxan-2-yloxy-5-methoxy-6-methylaminocyclohexan-1-ol.jpg "2D Structure of 3-Amino-2-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9428 | 94.28% |
| Caco-2 | - | 0.7516 | 75.16% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5755 | 57.55% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8812 | 88.12% |
| P-glycoprotein inhibitior | - | 0.8358 | 83.58% |
| P-glycoprotein substrate | - | 0.5985 | 59.85% |
| CYP3A4 substrate | + | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6725 | 67.25% |
| CYP3A4 inhibition | - | 0.9723 | 97.23% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.8509 | 85.09% |
| CYP1A2 inhibition | - | 0.9225 | 92.25% |
| CYP2C8 inhibition | + | 0.5343 | 53.43% |
| CYP inhibitory promiscuity | - | 0.9829 | 98.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6506 | 65.06% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.9921 | 99.21% |
| Skin irritation | - | 0.7470 | 74.70% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3961 | 39.61% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5213 | 52.13% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | - | 0.4828 | 48.28% |
| Androgen receptor binding | - | 0.7776 | 77.76% |
| Thyroid receptor binding | + | 0.7042 | 70.42% |
| Glucocorticoid receptor binding | + | 0.5696 | 56.96% |
| Aromatase binding | + | 0.5815 | 58.15% |
| PPAR gamma | - | 0.5187 | 51.87% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.8761 | 87.61% |
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 | 97.54% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.63% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.75% | 95.58% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 94.40% | 91.83% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.68% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.03% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.40% | 97.53% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.93% | 93.18% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.76% | 90.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.93% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.23% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.20% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.78% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.71% | 92.62% |
| CHEMBL1827 | O76074 | Phosphodiesterase 5A | 80.18% | 99.55% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13187054 |
| LOTUS | LTS0133326 |
| wikiData | Q105160779 |