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
Similar Structures

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

Taxonomy as Food Phytochemical

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

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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