N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
| Internal ID | cc41e5f8-635b-4a9b-97f2-b00c3fb48267 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,5-disubstituted 2-deoxystreptamines |
| IUPAC Name | N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)C(CCN)O)N)CN)O)O |
| SMILES (Isomeric) | CC(=O)NC1C(C(C(OC1OC2C(CC(C(C2OC3C(C(C(O3)CO)O)O)O)NC(=O)C(CCN)O)N)CN)O)O |
| InChI | InChI=1S/C23H43N5O13/c1-7(30)27-13-17(35)15(33)11(5-25)38-22(13)40-19-8(26)4-9(28-21(37)10(31)2-3-24)14(32)20(19)41-23-18(36)16(34)12(6-29)39-23/h8-20,22-23,29,31-36H,2-6,24-26H2,1H3,(H,27,30)(H,28,37) |
| InChI Key | YWZWUOBLFGEYKH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H43N5O13 |
| Molecular Weight | 597.60 g/mol |
| Exact Mass | 597.28573644 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | -7.00 |
| There are no found synonyms. |
![2D Structure of N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/5cf80890-8557-11ee-ac6e-b1c6ccb5c037.jpg "2D Structure of N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 99.40% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.83% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.03% | 98.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.98% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.91% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.80% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.96% | 89.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.05% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.51% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.30% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.85% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.82% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.78% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.98% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.41% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.03% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.43% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.57% | 92.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.99% | 82.86% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.98% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.98% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.88% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.74% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.06% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163019545 |
| LOTUS | LTS0205178 |
| wikiData | Q105367464 |