vitamin K2 - Moligand™ , Agonist of Pregnane X receptor, CAS No.84-81-1, Agonist of Pregnane X receptor

CAS: 84-81-1 Cat. No.: V614755 Formule: C₄₁H₅₆O₂ Poids moléculaire: 580.88 PubChem CID: 5283547

GRADE & PURITY Moligand™

Synonyms

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-3-methylnaphthalene-1,4-dione | Vitamin K 2 | BIDD:PXR0122 | menaquinone(6) | 1,4-NAPHTHALENEDIONE, 2-((2E,6E,10E,14E,18E)-3,7,11,15,19,23-HEXAMETHYL-2,6,10,14,18,22-TETR

Storage

Room temperature

Specifications

Synonymes

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-3-methylnaphthalene-1,4-dione | Vitamin K 2 | BIDD:PXR0122 | menaquinone(6) | 1,4-NAPHTHALENEDIONE, 2-((2E,6E,10E,14E,18E)-3,7,11,15,19,23-HEXAMETHYL-2,6,10,14,18,22-TETR

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Agonist of Pregnane X receptor

Noms et identifiants

Sourires canoniques

CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

IUPAC Name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-3-methylnaphthalene-1,4-dione

InChIKey

PFRQBZFETXBLTP-RCIYGOBDSA-N

INCHI

1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+

Isomères SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

PubChem CID

5283547

Poids moléculaire

580.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesterterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesterterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesterterpenoids
• Alternative Parents: Menaquinones Naphthoquinones Quinones Aryl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Sesterterpenoid - Menaquinone - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Benzenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
• External Descriptors: Vitamin K

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

Cibles associées (humaines)

NR1I2 Tchem Nuclear receptor subfamily 1 group I member 2 (0 Activities)

Discover Target: NR1I2

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

Propriétés chimiques et physiques

• Poids moléculaire: 580.900 g/mol
• XLogP3: 12.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 17
• Exact Mass: 580.428 Da
• Monoisotopic Mass: 580.428 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 5
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 5
• Covalently-Bonded Unit Count: 1