1alpha,25-dihydroxy-2-methylene-19-nor-20-epivitamin D3/1alpha,25-dihydroxy-2-methylene-19-nor-20-epicholecalciferol , Vitamin D receptor agonist, CAS No.5289549, Vitamin D receptor agonist

CAS: 5289549 Cat. No.: A671002 Molecular Weight: 416.6 PubChem CID: 5289549

Synonyms

2MD | HY-148698 | LMST03020557 | (1R,3R,7E,17beta)-17-[(1S)-5-hydroxy-1,5-dimethylhexyl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | (7E)-(1R,3R,20S)-2-methylene-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol | 2-Methylene-19-nor-(20S)-1 | 2-methyl

Storage

Room temperature

Specifications

Synonyms

2MD | HY-148698 | LMST03020557 | (1R, 3R, 7E, 17beta)-17-[(1S)-5-hydroxy-1, 5-dimethylhexyl]-2-methylidene-9, 10-secoestra-5, 7-diene-1, 3-diol | (7E)-(1R, 3R, 20S)-2-methylene-19-nor-9, 10-seco-5, 7-cholestadiene-1, 3, 25-triol | 2-Methylene-19-nor-(20S)-1 | 2-methyl

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Vitamin D receptor agonist

Product Properties

• ALogP: 4.8

Names and Identifiers

• Canonical Smiles: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
• IUPAC Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• InChIKey: UHMPCVGLSKFXHR-NAQZCRMNSA-N
• INCHI: 1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1
• Isomeric SMILES: C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
• PubChem CID: 5289549
• Molecular Weight: 416.6

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 Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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 D receptor (26531 Activities)

Discover Target: VDR

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

Associated Targets(non-human)

Vitamin D3 receptor (18 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 416.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 416.329 Da
• Monoisotopic Mass: 416.329 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1