Common Name |
Solacaliine
Description |
Solacaliine is found in alcoholic beverages. Solacaliine is an alkaloid from potato species Solanum acalie, Solanum punae and Solanum schreiteri (Solanaceae) Solacaliine belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated.
Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29373 (Solacaliine)
Synonyms |
Not Available
Chemical Formlia |
C43H69NO14
Average Molecliar Weight |
824.0063
Monoisotopic Molecliar Weight |
823.471805921
IUPAC Name |
2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name |
2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number |
Not Available
SMILES |
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChI Identifier |
InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3
InChI Key |
WNUZFFNCQHQMDD-UHFFFAOYSA-N
Chemical Taxonomy |
Description |
This compound belongs to the class of chemical entities known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
Kingdom |
Chemical entities
Super Class |
Organic compounds
Class |
Lipids and lipid-like moleclies
Sub Class |
Steroids and steroid derivatives
Direct Parent |
Steroidal saponins
Alternative Parents |
Solanidines and derivatives
Oligosaccharides
Azasteroids and derivatives
Delta-5-steroids
O-glycosyl compounds
Indolizidines
Alkaloids and derivatives
Piperidines
Oxanes
N-alkylpyrrolidines
Trialkylamines
Secondary alcohols
Polyols
Oxacyclic compounds
Acetals
Azacyclic compounds
Organopnictogen compounds
Hydrocarbon derivatives
Primary alcohols
Substituents |
Steroidal saponin
Solanidane skeleton
Oligosaccharide
Steroidal alkaloid
Azasteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Indolizidine
Alkaloid or derivatives
Oxane
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Primary alcohol
Organic nitrogen compound
Aliphatic heteropolycyclic compound
Molecliar Framework |
Aliphatic heteropolycyclic compounds
External Descriptors |
Not Available
Ontology |
Status |
Expected but not Quantified
Origin |
Endogenous
Food
Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Application |
Nutrient
Stabilizers
Surfactants and Emlisifiers
Cellliar locations |
Cytoplasm
Extracellliar
Membrane
Physical Properties |
State |
Not Available
Experimental Properties |
Property |
Value |
Reference |
Melting Point260 – 265 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties |
Property |
Value |
Source |
Water Solubility0.34 mg/mLALOGPS
logP1.35ALOGPS
logP-0.34ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)12.12ChemAxon
pKa (Strongest Basic)11.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area220.46 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity206.17 m3·mol-1ChemAxon
Polarizability92.63 Å3ChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
Spectra |
Spectra |
Spectrum Type |
Description |
Splash Key |
|
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
Biological Properties |
Cellliar Locations |
Cytoplasm
Extracellliar
Membrane
Biofluid Locations |
Not Available
Tissue Location |
Not Available
Pathways |
Not Available
Normal Concentrations |
Not Available |
Abnormal Concentrations |
|
Not Available
Associated Disorders and Diseases |
Disease References |
None
Associated OMIM IDs |
None
External Links |
DrugBank ID |
Not Available
DrugBank Metabolite ID |
Not Available
Phenol Explorer Compound ID |
Not Available
Phenol Explorer Metabolite ID |
Not Available
FoodDB ID |
FDB000443
KNApSAcK ID |
Not Available
Chemspider ID |
Not Available
KEGG Compound ID |
Not Available
BioCyc ID |
Not Available
BiGG ID |
Not Available
Wikipedia Link |
Not Available
NuGOwiki Link |
HMDB29373
Metagene Link |
HMDB29373
METLIN ID |
Not Available
PubChem Compound |
Not Available
PDB ID |
Not Available
ChEBI ID |
Not Available
Product: Eleclazine (hydrochloride)
References |
Synthesis Reference |
Not Available |
Material Safety Data Sheet (MSDS) |
Not Available |
General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18655798