Raloxifene 6-Glucuronide , CAS No.174264-50-7

CAS: 174264-50-7 Cat. No.: R338223 Molecular Weight: 649.71 PubChem CID: 10100752

Synonyms

Q27258722 | beta-D-Glucopyranosiduronic acid, 2-(4-hydroxyphenyl)-3-(4-(2-(1-piperidinyl)ethoxy)benzoyl)benzo(b)thien-6-yl | Raloxifene 6-Glucuronide | UNII-446O3AY2S7 | Raloxifene (6-Glucuronidation) | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Raloxifene 6-Glucuronide is a metabolite of Raloxifene, a nonsteroidal estrogen receptor mixed agonist/antagonist.

Specifications

Synonyms

Q27258722 | beta-D-Glucopyranosiduronic acid, 2-(4-hydroxyphenyl)-3-(4-(2-(1-piperidinyl)ethoxy)benzoyl)benzo(b)thien-6-yl | Raloxifene 6-Glucuronide | UNII-446O3AY2S7 | Raloxifene (6-Glucuronidation) | (2S, 3S, 4S, 5R, 6S)-3, 4, 5-trihydroxy-6-[[2-(4-hydroxyph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid
• InChIKey: MZPMSLSINDGEPM-WKRHDJAJSA-N
• INCHI: 1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30+,31-,34+/m0/s1
• Isomeric SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O
• PubChem CID: 10100752
• Molecular Weight: 649.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: O-glucuronides Aryl-phenylketones 3-aroylthiophenes O-glycosyl compounds 1-benzothiophenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Phenol ethers Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Beta hydroxy acids and derivatives Pyrans Monosaccharides Piperidines Oxanes Heteroaromatic compounds Trialkylamines Secondary alcohols Amino acids Polyols Monocarboxylic acids and derivatives Oxacyclic compounds Carboxylic acids Acetals Azacyclic compounds Aldehydes Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Aryl-phenylketone - 3-aroylthiophene - O-glycosyl compound - 1-benzothiophene - Benzothiophene - Phenoxy compound - Phenol ether - Thiophene carboxylic acid or derivatives - Aryl ketone - Benzoyl - Beta-hydroxy acid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Oxane - Monosaccharide - Piperidine - Hydroxy acid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Amino acid - Amino acid or derivatives - Secondary alcohol - Tertiary amine - Ketone - Acetal - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Alcohol - Aldehyde - Carbonyl group - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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)

UGT1A8 Tbio UDP-glucuronosyltransferase 1-8 (233 Activities)

Discover Target: UGT1A8

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

UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)

Discover Target: UGT1A9

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, DMSO, DMF, and hot methanol.
• Refractive Index: n20D1.68 (Predicted)
• Boil Point(°C): 939.60° C at 760 mmHg (Predicted)
• Melt Point(°C): >180° C (dec.)
• Molecular Weight: 649.700 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 649.198 Da
• Monoisotopic Mass: 649.198 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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