Oxysophocarpine - analytical standard , CAS No.26904-64-3

CAS: 26904-64-3 Cat. No.: O398829 Molecular Weight: 262.35 EC Number: 683-162-0

GRADE & PURITY Analytical standard

Synonyms

Oxysophocarpine | (1R,2R,9S,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one | HY-N0746 | Q27261585 | (+)-oxysophocarpine | MFCD08689951 | 58BVU7200M | (+)-SOPHOCARPINE N-OXIDE | J595.794J | MATRIDINE-13-ENE-15-ONE 1-OXIDE

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Oxysophocarpine is an alkaloid extracted from Sophora alopecuroides. Oxysophocarpine has neuroprotective and anti-nociceptive effects on the central and peripheral nervous systems. Oxysophocarpine inhibits the growth and metastasis of oral squamous cell carcinoma (OSCC).

Specifications

Synonyms

Oxysophocarpine | (1R, 2R, 9S, 13R, 17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02, 7.013, 17]heptadec-4-en-6-one | HY-N0746 | Q27261585 | (+)-oxysophocarpine | MFCD08689951 | 58BVU7200M | (+)-SOPHOCARPINE N-OXIDE | J595.794J | MATRIDINE-13-ENE-15-ONE 1-OXIDE

Specifications & Purity

analytical standard

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]
• IUPAC Name: (1R,2R,9S,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
• InChIKey: QMGGMESMCJCABO-JARXUMMXSA-N
• INCHI: 1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17+/m0/s1
• Isomeric SMILES: C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N@@+](C1)(CCC4)[O-]
• Molecular Weight: 262.35
• Reaxy-Rn: 887166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=887166&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Lupin alkaloids
      • Subclass Matrine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Lupin alkaloids
• Subclass: Matrine alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Matrine alkaloids
• Alternative Parents: Quinolizidines Naphthyridines Piperidines Trialkyl amine oxides Tertiary carboxylic acid amides Lactams Trisubstituted amine oxides and derivatives Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Matrine - Naphthyridine - Quinolizidine - Piperidine - Trialkyl amine oxide - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Trisubstituted n-oxide - Azacycle - N-oxide - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic salt - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as matrine alkaloids. These are lupin alkaloids with a structure based on the matrine skeleton, a four-ring skeleton that based on a saturated dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one skeleton.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: 52 mg/mL In DMSO(198.21 mM)
• Sensitivity: light sensitive
• Melt Point(°C): 73-76 °C
• Molecular Weight: 262.350 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 262.168 Da
• Monoisotopic Mass: 262.168 Da
• Topological Polar Surface Area: 38.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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