(-)-Pelletierine
precursor
Showing entry for (-)-Pelletierine
Identification
- PhytoHub ID
- PHUB000842
- Name
- (-)-Pelletierine
- Systematic Name
- Not Available
- Synonyms
- Isopelletierine
- CAS Number
- Not Available
- Average Mass
- 141.214
- Monoisotopic Mass
- 141.115364107
- Chemical Formula
- C8H15NO
- IUPAC Name
- 1-[(2R)-piperidin-2-yl]propan-2-one
- InChI Key
- JEIZLWNUBXHADF-MRVPVSSYSA-N
- InChI Identifier
InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1
- SMILES
CC(=O)C[C@H]1CCCCN1
- Structure
Structure for (-)-Pelletierine
Calculated Properties
- Solubility (ALOGPS)
- 1.90e+01 g/l
- LogS (ALOGPS)
- -0.87
- LogP (ALOGPS)
- 0.68
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 29.1
- Refractivity
- 40.8407
- Polarizability
- 16.464796302290218
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.864193023501715
- pKa (strongest acidic)
- 18.791597527891952
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Pyrrolidine and piperidine alkaloids
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available