Dehydromiltirone - Moligand™,≥98% , CAS No.116064-77-8

CAS: 116064-77-8 Cat. No.: D708496 Molecular Weight: 280.36

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4-dione

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Product Introduction: Dehydromiltirone (1,2-Didehydromiltirone) is a type of diterpenoid quinone with anti-inflammatory properties. Dehydromiltirone prevents liver damage by modulating the MAPK and NF-κB signaling pathways, reducing neuroinflammatory responses, and inhibiting platelet aggregation. Dehydromiltirone can be used in studies on osteoporosis.

Specifications

Synonyms

2-Isopropyl-8, 8-dimethyl-7, 8-dihydrophenanthrene-3, 4-dione

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
• IUPAC Name: 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
• InChIKey: FQRLDPKLRMEKLQ-UHFFFAOYSA-N
• INCHI: 1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
• Isomeric SMILES: CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O
• Alternate CAS: 116064-77-8
• MeSH Entry Terms: dehydromiltirone
• Molecular Weight: 280.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: Hydrophenanthrenes Naphthoquinones Quinones Aryl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tanshinone skeleton - Hydrophenanthrene - Phenanthrene - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Benzenoid - Ketone - Cyclic ketone - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Sensitivity: Light sensitive；Moisture sensitive
• Molecular Weight: 280.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 280.146 Da
• Monoisotopic Mass: 280.146 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 536.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1