N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide
| Internal ID | 4fe32c66-4328-48b4-8d1d-f355a054230e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide |
| SMILES (Canonical) | CNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CNC(=O)N)OC)N)N |
| SMILES (Isomeric) | CNCC1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CNC(=O)N)OC)N)N |
| InChI | InChI=1S/C18H36N6O6/c1-22-7-9-4-5-10(19)17(29-9)30-16-11(20)6-12(28-3)14(15(16)26)24(2)13(25)8-23-18(21)27/h9-12,14-17,22,26H,4-8,19-20H2,1-3H3,(H3,21,23,27) |
| InChI Key | BBWHQSZBCQYJHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H36N6O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.26963289 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -2.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/2715d330-8798-11ee-8321-d964e75d0361.jpg "2D Structure of N-[4-amino-3-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8576 | 85.76% |
| Caco-2 | - | 0.8089 | 80.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5812 | 58.12% |
| P-glycoprotein inhibitior | - | 0.6559 | 65.59% |
| P-glycoprotein substrate | - | 0.5475 | 54.75% |
| CYP3A4 substrate | + | 0.6935 | 69.35% |
| CYP2C9 substrate | - | 0.5941 | 59.41% |
| CYP2D6 substrate | - | 0.8003 | 80.03% |
| CYP3A4 inhibition | - | 0.8662 | 86.62% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.8631 | 86.31% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.9234 | 92.34% |
| CYP2C8 inhibition | - | 0.6295 | 62.95% |
| CYP inhibitory promiscuity | - | 0.9247 | 92.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7713 | 77.13% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5757 | 57.57% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6131 | 61.31% |
| Estrogen receptor binding | + | 0.6270 | 62.70% |
| Androgen receptor binding | - | 0.6708 | 67.08% |
| Thyroid receptor binding | + | 0.6926 | 69.26% |
| Glucocorticoid receptor binding | + | 0.6289 | 62.89% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | + | 0.6221 | 62.21% |
| Honey bee toxicity | - | 0.6898 | 68.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8138 | 81.38% |
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 | 98.57% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 97.73% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.16% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.90% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 92.19% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.64% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.97% | 91.19% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.84% | 97.53% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.60% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.61% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.53% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.73% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.48% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.32% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.87% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.26% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13139949 |
| LOTUS | LTS0082314 |
| wikiData | Q104923105 |