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 Peso molecular: 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

Sinónimos

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

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Mecanismo de acción

Vitamin D receptor agonist

Propiedades del producto

• ALogP: 4.8

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 416.6

Taxonomic Classification

Taxonomy Tree

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

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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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