Przewaquinone A - ≥98% , CAS No.76843-23-7

CAS: 76843-23-7 Cat. No.: P770592 Peso molecular: 310.3 PubChem CID: 619402

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C
• IUPAC Name: 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
• InChIKey: CEHVTERMWMYLCP-UHFFFAOYSA-N
• INCHI: 1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3
• Isómeros SMILES: CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C
• PubChem CID: 619402
• Peso molecular: 310.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: Phenanthrenes and derivatives Naphthofurans Tetralins Naphthalenes O-quinones Aryl ketones Heteroaromatic compounds Furans Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinone skeleton - Phenanthrene - Naphthofuran - Tetralin - Naphthalene - Aryl ketone - Quinone - O-quinone - Benzenoid - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Alcohol - Primary alcohol - Organic oxide - Aromatic alcohol - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 310.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 310.121 Da
• Monoisotopic Mass: 310.121 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 525.000
• 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

Referencias

1. Yong Jiang, Wenjun Ji, Ying Lu, Qin Wang, Linwei Chen.  (2025)  Integrating Plasma Metabolomics, Network Pharmacology, and Experimental Validation to Investigate the Action Mechanism of Qiangxin Lishui Prescription in Chronic Heart Failure.  BIOMEDICAL CHROMATOGRAPHY,  39  (2): (e6065).  [PMID:39748248] [10.1002/bmc.6065]