Solasonine - 10mM in DMSO , CAS No.19121-58-5

CAS: 19121-58-5 Cat. No.: S422339 Formula: C₄₅H₇₃NO₁₆ Molecular Weight: 884.06 EC Number: 242-826-6 PubChem CID: 119247

GRADE & PURITY 10mM in DMSO

Synonyms

Solasonine|19121-58-5|Tomatine solaradixine|Solasonin|alpha-Solasonine|CHEBI:9191|TR60638HXL|.alpha.-Solasonine|EINECS 242-826-6|beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranos

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Solasonine, a natural glycoalkaloid compound, has anti-inflammation and anti-tumor properties.

Specifications

Synonyms

Solasonine | 19121-58-5 | Tomatine solaradixine | Solasonin | alpha-Solasonine | CHEBI:9191 | TR60638HXL | .alpha.-Solasonine | EINECS 242-826-6 | beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranos

Specifications & Purity

10mM in DMSO

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Product Properties

• ALogP: 0.015
• HBD Count: 10
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 528773069
• Canonical Smiles: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChIKey: QCTMYNGDIBTNSK-XEAAVONHSA-N
• 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/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-/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
• PubChem CID: 119247
• Molecular Weight: 884.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroidal glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Diterpene glycosides Spirosolanes and derivatives Oligosaccharides Azasteroids and derivatives Delta-5-steroids Diterpenoids O-glycosyl compounds Azaspirodecane derivatives Alkaloids and derivatives Piperidines Oxanes Tetrahydrofurans Hemiaminals Secondary alcohols Oxacyclic compounds Acetals Polyols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• 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
• Description: This compound 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.
• External Descriptors: Steroidal alkaloids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 113.114494491324
• Molecular Weight: 884.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 883.493 Da
• Monoisotopic Mass: 883.493 Da
• Topological Polar Surface Area: 259.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1630.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 26
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qi Zhang, Dongmei Liu, Yanru Cui, Tongxin Xu, Tiantian Lu, Xiaoli Liu, Kun Liu, Quande Wang, Aiqian Li, Pengfei Zhao, Zhongzhe Cheng.  (2023)  Bioactivities and chemical profiling comparison and metabolomic variations of polyphenolics and steroidal glycoalkaloids in different parts of Solanum nigrum L..  PHYTOCHEMICAL ANALYSIS,      [PMID:37849391] [10.1002/pca.3294]