lupinine
precursor
Showing entry for lupinine
Identification
- PhytoHub ID
- PHUB001467
- Name
- lupinine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 486-70-4
- Average Mass
- 169.268
- Monoisotopic Mass
- 169.146664236
- Chemical Formula
- C10H19NO
- IUPAC Name
- [(1R,9aR)-octahydro-1H-quinolizin-1-yl]methanol
- InChI Key
- HDVAWXXJVMJBAR-VHSXEESVSA-N
- InChI Identifier
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
- SMILES
[H][C@]12CCCCN1CCC[C@H]2CO
- Structure
Structure for lupinine
Calculated Properties
- Solubility (ALOGPS)
- 5.32e+01 g/l
- LogS (ALOGPS)
- -0.50
- LogP (ALOGPS)
- 1.54
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 23.47
- Refractivity
- 50.2438
- Polarizability
- 20.200966123034384
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.878752660500751
- pKa (strongest acidic)
- 15.422513757737132
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- CHEBI:28012
- PeakForestCompound
- 000894
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Lupin alkaloids
- Super-class
- Alkaloids and derivatives
- Sub-class
- Lupinine-type alkaloids
- Direct Parent Name
- Lupinine-type alkaloids
- Alternative Parent Names
- ["1,3-aminoalcohols", "Azacyclic compounds", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Primary alcohols", "Quinolizidines", "Quinolizines", "Trialkylamines"]
- External Descriptor Annotations
- ["Quinolizidine alkaloids", "quinolizidine alkaloid"]
- Substituent Names
- ["1,3-aminoalcohol", "Alcohol", "Aliphatic heteropolycyclic compound", "Amine", "Azacycle", "Hydrocarbon derivative", "Lupinine", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Primary alcohol", "Quinolizidine", "Quinolizine", "Tertiary aliphatic amine", "Tertiary amine"]
Spectra from Phytohub
Food Sources
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