lupanine
precursor
Showing entry for lupanine
Identification
- PhytoHub ID
- PHUB001465
- Name
- lupanine
- Systematic Name
- Not Available
- Synonyms
- 2-oxosparteine
- CAS Number
- 550-90-3
- Average Mass
- 248.37
- Monoisotopic Mass
- 248.188863401
- Chemical Formula
- C15H24N2O
- IUPAC Name
- (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
- InChI Key
- JYIJIIVLEOETIQ-XDQVBPFNSA-N
- InChI Identifier
InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1
- SMILES
O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3
- Structure
Structure for lupanine
Calculated Properties
- Solubility (ALOGPS)
- 6.09e+00 g/l
- LogS (ALOGPS)
- -1.61
- LogP (ALOGPS)
- 2.34
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 23.55
- Refractivity
- 71.4485
- Polarizability
- 28.04615264402782
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.75154362875031
- pKa (strongest acidic)
- Not Available
- 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:28193
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
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