(E,2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid
| Internal ID | b08694df-5201-47b1-8ced-16215cc2108c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (E,2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid |
| SMILES (Canonical) | CC(=CCCC(C1CN(C(=N1)N)CC(CCOC2C(C(C(CO2)O)O)O)O)C(=O)O)CO |
| SMILES (Isomeric) | C/C(=C\CC[C@H]([C@@H]1CN(C(=N1)N)CC(CCO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)C(=O)O)/CO |
| InChI | InChI=1S/C20H35N3O9/c1-11(9-24)3-2-4-13(18(29)30)14-8-23(20(21)22-14)7-12(25)5-6-31-19-17(28)16(27)15(26)10-32-19/h3,12-17,19,24-28H,2,4-10H2,1H3,(H2,21,22)(H,29,30)/b11-3+/t12?,13-,14+,15-,16+,17-,19+/m1/s1 |
| InChI Key | CTAOPGCXFVDOPY-FONUMWRQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H35N3O9 |
| Molecular Weight | 461.50 g/mol |
| Exact Mass | 461.23732970 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -3.00 |
| There are no found synonyms. |
![2D Structure of (E,2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/98356de0-865b-11ee-881d-eb29bc32f7f5.jpg "2D Structure of (E,2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid")
| 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 | 98.28% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.19% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.57% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.52% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.94% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.11% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.02% | 94.62% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.01% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.28% | 96.00% |
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.
To see more specific details click the taxa you are interested in.
| Plumbago zeylanica |
| PubChem | 73356658 |
| LOTUS | LTS0066784 |
| wikiData | Q104969673 |