Prupersin E
AlkaPlorer ID: AK119790
Synonym: None
IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
Structure
SMILES: N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C3=CC=CN=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1
InChI: InChI=1S/C26H30N2O12/c27-9-15(13-5-2-1-3-6-13)38-26-23(34)21(32)19(30)17(40-26)12-37-25-22(33)20(31)18(29)16(39-25)11-36-24(35)14-7-4-8-28-10-14/h1-8,10,15-23,25-26,29-34H,11-12H2/t15-,16+,17+,18+,19+,20-,21-,22+,23+,25+,26+/m0/s1
InChIKey: LGPUIKWJKFIAIH-LJKDYDQHSA-N
Reference
Aromatic Glucosides from the Seeds of <i>Prunus davidiana</i>
PubChem CID: 73346131
LOTUS: LTS0050160
NPASS: NPC309498
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Prunus davidiana | Prunus | Rosaceae | Rosales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 562.5280000000001
TPSA？: 221.28
MolLogP？: -1.848319999999997
Number of H-Donors: 6
Number of H-Acceptors: 14
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 10000.0 | nM | 10.1021/np4000922 |
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/np4000922 |
| Homo sapiens | Bel-7402 | IC50 | 10000.0 | nM | 10.1021/np4000922 |
| Homo sapiens | BGC-823 | IC50 | 10000.0 | nM | 10.1021/np4000922 |
| Homo sapiens | HCT-8 | IC50 | 10000.0 | nM | 10.1021/np4000922 |
| Rattus norvegicus | Liver microsomes | Inhibition | 56.0 | % | 10.1021/np4000922 |
| Rattus norvegicus | Liver microsomes | Inhibition | 67.0 | % | 10.1021/np4000922 |
| Rattus norvegicus | Liver microsomes | Inhibition | 88.0 | % | 10.1021/np4000922 |