Identification

PhytoHub ID
PHUB000852
Name
Solanine (alpha-)
Systematic Name
Not Available
Synonyms
  • Solatunine
CAS Number
20562-02-1
Average Mass
868.071
Monoisotopic Mass
867.498020655
Chemical Formula
C45H73NO15
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-yl]oxy}-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
ZGVSETXHNHBTRK-WWELWOLRSA-N
InChI Identifier
InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1
SMILES
C[[email protected]@H]1[[email protected]]2CC[[email protected]](C)CN2[[email protected]]2C[[email protected]]3[[email protected]@H]4CC=C5CC(CC[[email protected]]5(C)[[email protected]]4CC[[email protected]]3(C)[[email protected]@H]12)O[[email protected]@H]1O[[email protected]](CO)[[email protected]](O)[[email protected]](O[[email protected]@H]2O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]]1O[[email protected]]1O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
6.19e-01 g/l
LogS (ALOGPS)
-3.15
LogP (ALOGPS)
1.29
Hydrogen Acceptors
16
Hydrogen Donors
9
Rotatable Bond Count
8
Polar Surface Area
240.68999999999997
Refractivity
216.55360000000005
Polarizability
95.04274571140039
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
11.784741339747352
pKa (strongest acidic)
12.220431599446616
Number of Rings
9
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

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 glycosides
Direct Parent Name
Steroidal saponins
Alternative Parent Names
["Acetals", "Alkaloids and derivatives", "Azacyclic compounds", "Azasteroids and derivatives", "Delta-5-steroids", "Diterpene glycosides", "Diterpenoids", "Hydrocarbon derivatives", "Indolizidines", "N-alkylpyrrolidines", "O-glycosyl compounds", "Oligosaccharides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Piperidines", "Polyols", "Primary alcohols", "Secondary alcohols", "Solanidines and derivatives", "Trialkylamines"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkaloid or derivatives", "Amine", "Azacycle", "Azasteroid", "Delta-5-steroid", "Diterpene glycoside", "Diterpenoid", "Glycosyl compound", "Hydrocarbon derivative", "Indolizidine", "N-alkylpyrrolidine", "O-glycosyl compound", "Oligosaccharide", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Piperidine", "Polyol", "Primary alcohol", "Pyrrolidine", "Secondary alcohol", "Solanidane skeleton", "Steroidal alkaloid", "Steroidal saponin", "Terpene glycoside", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
FIO00245MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00246MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00247MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00248MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00249MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra

Food Sources

NameGroup
EggplantVegetables, Fruit vegetables PublicationsShow
PotatoVegetables, Tubers PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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