carboxyatractyloside - Moligand™ , Inhibitor of Mitochondrial adenine nucleotide translocator 1, CAS No.77228-71-8, Inhibitor of Mitochondrial adenine nucleotide translocator 1

CAS: 77228-71-8 Cat. No.: C608319 Fórmula: C₃₁H₄₆O₁₈S₂ Peso molecular: 770.8

GRADE & PURITY Moligand™

Synonyms

DTXSID30865669 | Carboxyatractylate | Carboxyatractyloside | Carboxyatractyloside (potassium salt) | 15-hydroxy-2-{[2-o-(3-methylbutanoyl)-3,4-di-o-sulfohexopyranosyl]oxy}kaur-16-ene-18,19-dioic acid | Carboxyatractyloside Potassium Salt | Kaur-16-ene-18,

Storage

Room temperature

Specifications

Sinónimos

DTXSID30865669 | Carboxyatractylate | Carboxyatractyloside | Carboxyatractyloside (potassium salt) | 15-hydroxy-2-{[2-o-(3-methylbutanoyl)-3,4-di-o-sulfohexopyranosyl]oxy}kaur-16-ene-18,19-dioic acid | Carboxyatractyloside Potassium Salt | Kaur-16-ene-18,

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of Mitochondrial adenine nucleotide translocator 1

Nomes e identificadores

Sorrisos canónicos

CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

IUPAC Name

15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

InChIKey

AQFATIOBERWBDY-UHFFFAOYSA-N

INCHI

1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)

SMILES isoméricas

CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

CAS alternativo

35988-42-2,33286-30-5 (di-potassium salt)

Termos de entrada MeSH

carboxyatractylate;carboxyatractyloside;dipotassium carboxyatractyloside;gummiferin;kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-((2-o-(3-methyl-1-oxobutyl)-3,4-di-o-sulfo-beta-D-glucopyranosyl)oxy)-, dipotassium salt, (2beta,15alpha)-;potassium carboxyatra

Peso molecular

770.8

Reaxy-Rn

24731692

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24731692&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene glycosides
• Alternative Parents: Kaurane diterpenoids Saccharolipids Fatty acyl glycosides of mono- and disaccharides O-glycosyl compounds Monosaccharide sulfates Tricarboxylic acids and derivatives Fatty acid esters Sulfuric acid monoesters Alkyl sulfates Oxanes Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Carboxylic acids Acetals Oxacyclic compounds Primary alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Diterpenoid - Kaurane diterpenoid - Saccharolipid - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Glycosyl compound - O-glycosyl compound - Monosaccharide sulfate - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Monosaccharide - Sulfuric acid ester - Oxane - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Organic sulfuric acid or derivatives - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Organoheterocyclic compound - Acetal - Oxacycle - Carboxylic acid derivative - Alcohol - Organic oxygen compound - Organooxygen compound - Carbonyl group - Primary alcohol - Organic oxide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• 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

Alvos associados (humanos)

SLC25A4 Tbio ADP/ATP translocase 1 (0 Activities)

Discover Target: SLC25A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propriedades químicas e físicas

• Peso molecular: 770.800 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 13
• Exact Mass: 770.213 Da
• Monoisotopic Mass: 770.213 Da
• Topological Polar Surface Area: 304.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 12
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 77228-71-8, the molecular formula is C31H46O18S2, and the molecular weight is 770.8 g/mol. InChIKey AQFATIOBERWBDY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.