Carbenoxolone Disodium - ≥98% , CAS No.7421-40-1

CAS: 7421-40-1 Cat. No.: C134840 Molecular Weight: 614.72 EC Number: 231-044-0 PubChem CID: 636402

GRADE & PURITY ≥98%

Synonyms

UNII-F1MP7242Z5 | CARBENOXOLONE SODIUM | CARBENOXOLONE SODIUM [WHO-DD] | Prestwick_19 | OLEAN-12-EN-29-OIC ACID, 3-(3-CARBOXY-1-OXOPROPOXY)-11-OXO, DISODIUM SALT, (3.BETA.,20.BETA.)- | Bioplex | Carbenoxolone, disodium salt | Berkobiogastrone | Carbenoxol

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

Carbenoxolone is anti-inflammatory. It is often used as a gap junction inhibitor in neuroscience research. Carbenoxolone is also an inhibitor of the steroid dehydrogenase enzymes 11 β-hydroxysteroid dehydrogenase (human) and 3α, 20 β-hydroxysteroid dehydrogenase (bacterial). It is used for the treatment of digestive tract ulcers, especially in the stomach. Used in the treatment of peptic, mainly gastric, ulcers. It is often used as a gap junction inhibitor in neuroscience research.

Specifications

Synonyms

UNII-F1MP7242Z5 | CARBENOXOLONE SODIUM | CARBENOXOLONE SODIUM [WHO-DD] | Prestwick_19 | OLEAN-12-EN-29-OIC ACID, 3-(3-CARBOXY-1-OXOPROPOXY)-11-OXO, DISODIUM SALT, (3.BETA., 20.BETA.)- | Bioplex | Carbenoxolone, disodium salt | Berkobiogastrone | Carbenoxol

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Glucocorticoid that inhibits 11β-hydroxysteroid dehydrogenase (11-HSD) and blocks gap junction communication.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759612
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759612
• Canonical Smiles: CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)[O-])C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[Na+].[Na+]
• IUPAC Name: disodium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• InChIKey: BQENDLAVTKRQMS-SBBGFIFASA-L
• INCHI: 1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1
• Isomeric SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)[O-])C)(C)C(=O)[O-].[Na+].[Na+]
• WGK Germany: 3
• RTECS: RK0250000
• PubChem CID: 636402
• Molecular Weight: 614.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Tricarboxylic acids and derivatives Fatty acid esters Cyclohexenones Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Tricarboxylic acid or derivatives - Fatty acid ester - Cyclohexenone - Fatty acyl - Carboxylic acid ester - Carboxylic acid salt - Ketone - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic salt - Organic sodium salt - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 61.47, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 614.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 614.32 Da
• Monoisotopic Mass: 614.32 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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: 3

XLogP3