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 Molecular Weight: 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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of Pregnane X receptor

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric 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
• Molecular Weight: 580.88

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Molecular Weight: 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