Dehydroandrographolide Succinate Potasium Salt - 10mM in DMSO , CAS No.76958-99-1

CAS: 76958-99-1 Cat. No.: D425892 Molecular Weight: 570.67

GRADE & PURITY 10mM in DMSO

Synonyms

potassium;4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoate | BDA95899 | CCG-270096 | Potassium 4-(((1R,2R,4aR,5R,8aS)-2-((

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Dehydroandrographolide Succinate (DAS), extracted from herbal medicine Andrographis paniculata (Burm f) Nees, is widely used for the treatment of viral pneumonia and viral upper respiratory tract infections because of its immunostimulatory, anti-infective and anti-inflammatory effect.

Specifications

Synonyms

potassium;4-[[(1R, 2R, 4aR, 5R, 8aS)-2-(3-carboxypropanoyloxy)-1, 4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3, 4, 5, 7, 8, 8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoate | BDA95899 | CCG-270096 | Potassium 4-(((1R, 2R, 4aR, 5R, 8aS)-2-((

Specifications & Purity

10mM in DMSO

Storage

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: 1.553
• hba_count: 7
• Rotatable Bond: 13

Names and Identifiers

• Canonical Smiles: CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]
• IUPAC Name: potassium;4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoate
• InChIKey: ASSFASHREXZFDB-IPPKWHAOSA-M
• INCHI: 1S/C28H36O10.K/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30;/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32);/q;+1/p-1/b6-5+;/t19-,20+,21-,27+,28+;/m1./s1
• Isomeric SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]
• Molecular Weight: 570.67
• Reaxy-Rn: 55380945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55380945&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Pentacarboxylic acids and derivatives Fatty acid esters Butenolides Enoate esters Lactones Carboxylic acid salts Oxacyclic compounds Carboxylic acids Organic potassium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Clerodane diterpenoid - Pentacarboxylic acid or derivatives - Fatty acid ester - 2-furanone - Fatty acyl - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid salt - Lactone - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic potassium salt - Organic oxide - Organic salt - Organooxygen compound - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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

• DMSO(mg / mL) Max Solubility: 10
• DMSO(mM) Max Solubility: 17.52326213
• Molecular Weight: 570.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 570.187 Da
• Monoisotopic Mass: 570.187 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1060.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3