Eldecalcitol (ED-71) - Moligand™, ≥95% , Vitamin D receptor agonist, CAS No.104121-92-8, Vitamin D receptor agonist

CAS: 104121-92-8 Cat. No.: E127221 Molecular Weight: 490.72 PubChem CID: 6918141

GRADE & PURITY Moligand™, ≥95%

Synonyms

Eldecalcitol | DTXSID6062098 | Eldecalcitol (JAN/INN) | Monochloromethyl phosphonic dichloride | (1r,2r,3r,5z,7e,14beta,17alpha)-2-(3-Hydroxypropoxy)-9,10-Secocholesta-5,7,10-Triene-1,3,25-Triol | CT-081 | 2-(3-Hydroxypropoxy)-1,25-dihydroxyvitamin D3 | E

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Eldecalcitol | DTXSID6062098 | Eldecalcitol (JAN/INN) | Monochloromethyl phosphonic dichloride | (1r, 2r, 3r, 5z, 7e, 14beta, 17alpha)-2-(3-Hydroxypropoxy)-9, 10-Secocholesta-5, 7, 10-Triene-1, 3, 25-Triol | CT-081 | 2-(3-Hydroxypropoxy)-1, 25-dihydroxyvitamin D3 | E

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Eldecalcitol (ED-71) is a vitamin D3 analogue, inhibits bone resorption and increases bone mineral density. Eldecalcitol (ED-71) displays anti-tumor effect and inhibits cell proliferation, migration and induces apoptosis by suppressing GPx-1.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Vitamin D receptor agonist

Purity

≥95%

Product Properties

• ALogP: 4.3

Names and Identifiers

• Canonical Smiles: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C
• IUPAC Name: (1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
• InChIKey: FZEXGDDBXLBRTD-AYIMTCTASA-N
• INCHI: 1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
• Isomeric SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C
• PubChem CID: 6918141
• Molecular Weight: 490.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Cyclitols and derivatives Tertiary alcohols Secondary alcohols Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclitol or derivatives - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• External Descriptors: Vitamin D3 and derivatives

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)

VDR Tclin Vitamin D3 receptor (1 Activities)

Discover Target: VDR

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

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Light sensitive
• Molecular Weight: 490.700 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 490.366 Da
• Monoisotopic Mass: 490.366 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 784.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1