Solasodine
precursor
Showing entry for Solasodine
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 ID | Source | Description | View |
---|---|---|---|
BML00913 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML00924 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML00935 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
BML82195 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
JP003669 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
PR100369 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PS087301 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
PS087302 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
PS087303 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
PS087304 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
PS087305 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Eggplant | Vegetables, Fruit vegetables | 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