Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-25 21:47:28 UTC |
---|
Update Date | 2016-11-09 01:17:55 UTC |
---|
Accession Number | CHEM024571 |
---|
Identification |
---|
Common Name | Solasonine |
---|
Class | Small Molecule |
---|
Description | Solasonine, also known as alpha-solamargine or alpha-solamarine, (3beta,22alpha,25r)-isomer, is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Solasonine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Solasonine can be found in eggplant, which makes solasonine a potential biomarker for the consumption of this food product. Solasonine is a poisonous chemical compound. It is a glycoside of solasodine. Solasonine occurs in plants of the Solanaceae family. Solasonine was one component of the unsuccessful experimental cancer drug candidate Coramsine . |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
alpha-Solamarine | MeSH | alpha-Solasonine | MeSH | alpha-Solamarine, (3beta,22alpha,25R)-isomer | MeSH | alpha-Solamargine | MeSH |
|
---|
Chemical Formula | C45H73NO16 |
---|
Average Molecular Mass | 884.058 g/mol |
---|
Monoisotopic Mass | 883.493 g/mol |
---|
CAS Registry Number | 19121-58-5 |
---|
IUPAC Name | 2-{[3-hydroxy-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}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
Traditional Name | 2-{[3-hydroxy-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}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1 |
---|
InChI Identifier | InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3 |
---|
InChI Key | QCTMYNGDIBTNSK-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds 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 | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Steroidal saponins |
---|
Alternative Parents | |
---|
Substituents | - Steroidal saponin
- Diterpene glycoside
- Spirosolane skeleton
- Oligosaccharide
- Diterpenoid
- Steroidal alkaloid
- Azasteroid
- Delta-5-steroid
- Terpene glycoside
- O-glycosyl compound
- Glycosyl compound
- Azaspirodecane
- Alkaloid or derivatives
- Piperidine
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Hemiaminal
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Secondary amine
- Polyol
- Acetal
- Secondary aliphatic amine
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Amine
- Primary alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
LC-MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-001i-0000000090-9bf170876f32817e5dbc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02mj-0104430950-70e341ab59aa217fd2cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0229-0215790700-ba76bbf58c8707bd0f0a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-074i-1407490210-d03157537604793e007e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3602512970-eac797891a6d1b1b9605 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2902811620-3e91c250f47e5cbe7aeb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-6902511000-813a20c1027fb1fa8076 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | FDB002456 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Solasonine |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 537159 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|