3-(Hexopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile
Basic information
- CAS
81861-72-5- Standard SMILES
COC1=CC(=O)N(C)C(O)C1(C#N)OC1OC(CO)C(O)C(O)C1O- InChIKey
QZRKNNXRNBTODR-UHFFFAOYSA-N- Molecular formula
- C14H20N2O9
- Average molar mass
- 360.32 g/mol
- Monoisotopic mass
- 360.11688022
Names & identifiers
- Preferred name
- 3-(Hexopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile
- IUPAC
- 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
- English name
- 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
- Molecular formula
- C14H20N2O9
- Molecular weight
- 360.32
Names & synonyms
NSC378984CHEMBL1983353DTXSID601002275NSC-3789843-(Hexopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrileacalyphin3-Pyridinecarbonitrile, 3-(β-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-, (5R,6S)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
Database identifiers
- CAS
81861-72-5- PubChem CID
- 435918
- DTXSID
DTXSID601002275- ChEMBL
CHEMBL1983353
Properties
Computed structural properties
- XLogP
- -2.9
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 602
Physicochemical properties
- Boiling point
- 765 · 765.0±60.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 10.5 · 10.50±0.60(Predicted)
Chemistry & industry
Applications
DescriptionAcalyphin is a cyanogenic pyridone glucosides from Acalypha indica (Euphorbiaceae).
UsesAcalyphin, a cyanogenic glucoside, is nature product that could be isolated from the aerial parts of Acalypha indica[1].
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Compound notes
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