N-[(5R)-4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide
| Internal ID | 7140a5b2-da66-4e03-a56f-717eb2728fda |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | N-[(5R)-4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide |
| SMILES (Canonical) | CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN=CN)OC)O)N)N)N |
| SMILES (Isomeric) | CC(C1CCC(C(O1)OC2C([C@H](C(C(C2O)N(C)C(=O)CN=CN)OC)O)N)N)N |
| InChI | InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8?,9?,10?,12?,13?,14-,15?,16?,17?,18?/m1/s1 |
| InChI Key | VFBPKQSATYZKRX-RGARXHHKSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C18H36N6O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.26963289 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -4.30 |
| There are no found synonyms. |
![2D Structure of N-[(5R)-4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/4511f0b0-8572-11ee-b878-b3fe48b5840b.jpg "2D Structure of N-[(5R)-4-amino-3-[3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.74% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.70% | 97.47% |
| CHEMBL204 | P00734 | Thrombin | 92.34% | 96.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.31% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.39% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.09% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.49% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.09% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.00% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.66% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.86% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.60% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.11% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.94% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.42% | 95.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.89% | 85.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.26% | 96.43% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.68% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.43% | 96.38% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.42% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
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 | 139589116 |
| LOTUS | LTS0075372 |
| wikiData | Q105285061 |