Identification

PhytoHub ID
PHUB000853
Name
Solasodine
Systematic Name
Not Available
Synonyms
  • Purpapuridine
  • Solancarpidine
  • Solasodine-S
CAS Number
Not Available
Average Mass
413.646
Monoisotopic Mass
413.329379629
Chemical Formula
C27H43NO2
IUPAC Name
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-16-ol
InChI Key
KWVISVAMQJWJSZ-VKROHFNGSA-N
InChI Identifier
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CN1
Structure

Calculated Properties

Solubility (ALOGPS)
8.38e-04 g/l
LogS (ALOGPS)
-5.69
LogP (ALOGPS)
4.45
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
41.49
Refractivity
121.94679999999998
Polarizability
51.2137526486294
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.5416478856025
pKa (strongest acidic)
18.204289505503816
Number of Rings
6
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
Steroid alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Steroids and steroid derivatives
Super-class
Lipids and lipid-like molecules
Sub-class
Steroidal alkaloids
Direct Parent Name
Spirosolanes and derivatives
Alternative Parent Names
["3-beta-hydroxy delta-5-steroids", "3-beta-hydroxysteroids", "Alkaloids and derivatives", "Azacyclic compounds", "Azaspirodecane derivatives", "Azasteroids and derivatives", "Cyclic alcohols and derivatives", "Delta-5-steroids", "Dialkylamines", "Hemiaminals", "Hydrocarbon derivatives", "Organopnictogen compounds", "Oxacyclic compounds", "Piperidines", "Secondary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
["Solanidines and alkaloid derivatives", "Steroidal alkaloids", "alkaloid antibiotic", "azaspiro compound", "oxaspiro compound", "steroid"]
Substituent Names
["3-beta-hydroxy-delta-5-steroid", "3-beta-hydroxysteroid", "3-hydroxy-delta-5-steroid", "3-hydroxysteroid", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azaspirodecane", "Azasteroid", "Cyclic alcohol", "Delta-5-steroid", "Hemiaminal", "Hydrocarbon derivative", "Hydroxysteroid", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Piperidine", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Spirosolane skeleton", "Tetrahydrofuran"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML00913MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00924MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00935MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML82195MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
JP003669MassBankEI-B Spectrum - -, [M]+*View Spectra
PR100369MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS087301ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS087302ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS087303ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS087304ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS087305ReSpectN/A Spectrum - 50, [M+H]+View Spectra

Food Sources

NameGroup
EggplantVegetables, Fruit vegetables 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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