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 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,

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of Mitochondrial adenine nucleotide translocator 1

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: 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)
• Términos 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
    • Clase Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (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)

Propiedades químicas y 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

Referencias

1. Yiming Chang, Zijian Su, Xinyi Jiang, Sihan Huang, Jialing Yu, Zhanyou Li, Keke Liu, Zhijian Sha, Lu Yang, Xiaojia Chen, An hong, Yibo Zhang, Xujing Liang, Qinghua Zhou, Hao Wang.  (2026)  Histone H3K27 acetylation of slc25a4 mediates triclocarban-induced transgenerational developmental toxicity in zebrafish (Danio rerio) at subthreshold exposure.  ENVIRONMENTAL RESEARCH,      [PMID:41687846] [10.1016/j.envres.2026.124015]