EM574 - Moligand™, ≥95% , CAS No.110480-13-2

CAS: 110480-13-2 Cat. No.: E329361 Formule: C39H69NO12 Poids moléculaire: 743.97

GRADE & PURITY Moligand™, ≥95%

Synonyms

(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

EM574, an erythromycin derivative, is reported to be a GPR38 (motilin receptor) agonist in the human gastric antrum|in vitro|. This compound was found to stimulate contractions of muscle strips in a concentration dependent manner via displacement of 125I-motilin bound to smooth muscle homogenates. Experiments have shown that EM574 contains the ability to stimulate cholinergic neurons in a non-vagal pathway. Additionally, this agent has been noted to have orexigenic activity with affinity for the growth-hormone secretagogue receptor.

Specifications

Synonymes

(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec

Spécifications et pureté

Moligand™, ≥95%

Source

Semisynthetic from erythromycin A

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

AGONIST

Pureté

≥95%

Propriétés du produit

• pKa: pKa: 13.45 (Predicted), pKa: 9.21 (Predicted)

Noms et identifiants

• Sourires canoniques: CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)O)(C)O
• IUPAC Name: (2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
• InChIKey: FPBKIOZMKHHNLL-CBUZSSJJSA-N
• INCHI: 1S/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
• Isomères SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C(C)C)O)C)C)C)O)(C)O
• Poids moléculaire: 743.97
• Reaxy-Rn: 25078989
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25078989&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Aminoglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: Aminoglycosides
• Alternative Parents: O-glycosyl compounds Oxanes Monosaccharides Tertiary alcohols Dihydrofurans Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Carboxylic acid esters Lactones Oxacyclic compounds Acetals Dialkyl ethers Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Aminoglycoside core - Glycosyl compound - O-glycosyl compound - Oxane - Monosaccharide - Dihydrofuran - Tertiary alcohol - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Lactone - Acetal - Carboxylic acid derivative - Dialkyl ether - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Amine - Organopnictogen compound - Organonitrogen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in methanol, ethanol, DMSO, and chloroform. Insoluble in water.
• Indice de réfraction: n20D1.54 (Predicted)
• Point d'ébullition (°C): 804.05° C at 760 mmHg
• Poids moléculaire: 744.000 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 743.482 Da
• Monoisotopic Mass: 743.482 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1270.000
• 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