| Common Name |
gamma2-Solamarine
| Description |
gamma2-Solamarine is found in root vegetables. gamma2-Solamarine is an alkaloid from Solanum juzepczukii (bitter potato) gamma2-Solamarine belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29371 (gamma2-Solamarine)
| Synonyms |
| Value |
Source |
g-SolamarineHMDB
g2-SolamarineHMDB
KhasianineMeSH
L-Rhamnopyranosyl-14-D-glucopyranose solasodineMeSH
| Chemical Formlia |
C39H63NO11
| Average Molecliar Weight |
721.9176
| Monoisotopic Molecliar Weight |
721.440111863
| IUPAC Name |
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
| Traditional Name |
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
| CAS Registry Number |
11034-34-7
| SMILES |
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1
| InChI Identifier |
InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3
| InChI Key |
KRQDMAXNTWLTDZ-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 |
Diterpene glycosides
Spirosolanes and derivatives
Azasteroids and derivatives
Delta-5-steroids
Diterpenoids
Disaccharides
O-glycosyl compounds
Azaspirodecane derivatives
Alkaloids and derivatives
Piperidines
Oxanes
Tetrahydrofurans
Hemiaminals
Secondary alcohols
Oxacyclic compounds
Acetals
Polyols
Azacyclic compounds
Primary alcohols
Hydrocarbon derivatives
Organopnictogen compounds
| Substituents |
Steroidal saponin
Diterpene glycoside
Spirosolane skeleton
Diterpenoid
Steroidal alkaloid
Azasteroid
Delta-5-steroid
Terpene glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Azaspirodecane
Alkaloid or derivatives
Oxane
Piperidine
Tetrahydrofuran
Secondary alcohol
Hemiaminal
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Primary alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen 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 Point243 – 248 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.066 mg/mLALOGPS
logP2.07ALOGPS
logP2.12ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.95ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area179.56 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity185.23 m3·mol-1ChemAxon
Polarizability81.54 Å3ChemAxon
Number of Rings8ChemAxon
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 |
FDB000441
| KNApSAcK ID |
Not Available
| Chemspider ID |
2720519
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29371
| Metagene Link |
HMDB29371
| METLIN ID |
Not Available
| PubChem Compound |
3479482
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Selonsertib
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: 16950502
