Multiflorine
precursor
Showing entry for Multiflorine
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
Structure for Multiflorine
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
External Links
- ChEBI
- CHEBI:7021
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| White lupin beans | Pulses and beans | Publications | Show |
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