Scillaren A - ≥90%(LC/MS-ELSD) , CAS No.124-99-2

CAS: 124-99-2 Cat. No.: S463209 Molecular Weight: 692.79 EC Number: 204-721-3 PubChem CID: 441870

GRADE & PURITY ≥90%(LC/MS-ELSD)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from plant source.}

Specifications

Specifications & Purity

≥90%(LC/MS-ELSD)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥90%(LC/MS-ELSD)

Names and Identifiers

• Canonical Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChIKey: NXJOCELNFPGKIV-ARHXXGKOSA-N
• INCHI: 1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,2
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• PubChem CID: 441870
• UN Number: 2811
• Molecular Weight: 692.79

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: Steroidal glycosides 14-hydroxysteroids Delta-4-steroids O-glycosyl compounds Disaccharides Pyranones and derivatives Oxanes Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - Steroidal glycoside - 14-hydroxysteroid - Hydroxysteroid - Delta-4-steroid - Disaccharide - Glycosyl compound - O-glycosyl compound - Pyranone - Oxane - Pyran - Tertiary alcohol - Cyclic alcohol - Heteroaromatic compound - Lactone - Secondary alcohol - Oxacycle - Acetal - Organoheterocyclic compound - Polyol - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• External Descriptors: bufanolide - Bufanolides and derivatives

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 692.800 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 692.341 Da
• Monoisotopic Mass: 692.341 Da
• Topological Polar Surface Area: 205.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 17
• 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