Identification

PhytoHub ID
PHUB001468
Name
Multiflorine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
529-80-6
Average Mass
246.354
Monoisotopic Mass
246.173213336
Chemical Formula
C15H22N2O
IUPAC Name
(1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-5-en-4-one
InChI Key
HQSKZPOVBDNEGN-CXTZMWEQSA-N
InChI Identifier
InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11?,12?,14-,15+/m0/s1
SMILES
[H][C@@]12CCCCN1C[C@H]1C[C@H]2CN2C=CC(=O)C[C@]12[H]
Structure

Calculated Properties

Solubility (ALOGPS)
4.87e+00 g/l
LogS (ALOGPS)
-1.70
LogP (ALOGPS)
1.21
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
23.550000000000004
Refractivity
72.3802
Polarizability
20.200966123034384
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.778515853877115
pKa (strongest acidic)
19.42117569488191
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Quinolizidines
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Quinolizidines
Alternative Parent Names
["Allylamines", "Azacyclic compounds", "Cyclic ketones", "Enamines", "Hydrocarbon derivatives", "Organic oxides", "Organopnictogen compounds", "Piperidines", "Tetrahydropyridines", "Trialkylamines", "Vinylogous amides"]
External Descriptor Annotations
["quinolizidines"]
Substituent Names
["Aliphatic heteropolycyclic compound", "Allylamine", "Amine", "Azacycle", "Carbonyl group", "Cyclic ketone", "Enamine", "Hydrocarbon derivative", "Ketone", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Quinolizidine", "Tertiary aliphatic amine", "Tertiary amine", "Tetrahydropyridine", "Vinylogous amide"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
White lupin beansPulses and beans PublicationsShow

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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