precursor

Showing entry for 13-Hydroxylupanine

Identification

PhytoHub ID
PHUB001464
Name
13-Hydroxylupanine
Systematic Name
Not Available
Synonyms
  • 13-Hydroxylupinine
CAS Number
15358-48-2
Average Mass
264.369
Monoisotopic Mass
264.183778021
Chemical Formula
C15H24N2O2
IUPAC Name
(1R,2R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
InChI Key
JVYKIBAJVKEZSQ-RKQHYHRCSA-N
InChI Identifier
InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1
SMILES
O[C@H]1CCN2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.52e+00 g/l
LogS (ALOGPS)
-1.44
LogP (ALOGPS)
0.96
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
43.78
Refractivity
73.0308
Polarizability
29.496943311503617
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.234808806424702
pKa (strongest acidic)
15.16945581161129
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
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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