4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
| Internal ID | 8fd87899-9fa3-44fd-98a8-57dcc382a735 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)/t15-,16-,19+,21-,22-,23+,24-,26-,29-/m1/s1 |
| InChI Key | HDNVYHWHCVTDIV-KVJYHOFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42N6O9 |
| Molecular Weight | 618.70 g/mol |
| Exact Mass | 618.30132694 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide](https://plantaedb.com/storage/docs/compounds/2023/11/78f09100-84b9-11ee-9777-7fda96de5b5a.jpg "2D Structure of 4-[[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide")
| 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 | 95.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.17% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.52% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.56% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.89% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.83% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.82% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.78% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.62% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.38% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.86% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.55% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.45% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.28% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.13% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.67% | 96.38% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.88% | 85.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.29% | 94.42% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.97% | 94.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.91% | 80.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.34% | 87.67% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.87% | 96.00% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 82.60% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.40% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.57% | 83.82% |
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 | 163030585 |
| LOTUS | LTS0052059 |
| wikiData | Q105026444 |