4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
| Internal ID | 46b0f26b-b60e-4199-a6ec-b5176e6b2af2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,5-disubstituted 2-deoxystreptamines |
| IUPAC Name | 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8?,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 |
| InChI Key | XEQLFNPSYWZPOW-YUUYSTOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H41N5O12 |
| Molecular Weight | 555.60 g/mol |
| Exact Mass | 555.27517176 g/mol |
| Topological Polar Surface Area (TPSA) | 312.00 Ų |
| XlogP | -7.30 |
| There are no found synonyms. |
![2D Structure of 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/395a0ab0-8581-11ee-9426-9d2b54837948.jpg "2D Structure of 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-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 | 99.27% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.57% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.26% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.17% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.09% | 96.61% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.48% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.59% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.29% | 91.24% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.86% | 82.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.14% | 96.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.87% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.77% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.28% | 92.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.13% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.65% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.30% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.29% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.96% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.95% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.93% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.55% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.48% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.45% | 97.29% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.42% | 88.42% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.12% | 89.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.60% | 92.32% |
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 | 73952168 |
| LOTUS | LTS0137175 |
| wikiData | Q77570149 |