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
Similar Structures

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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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

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