Cepharadione B , CAS No.55610-02-1

CAS: 55610-02-1 Cat. No.: C1341457 PubChem CID: 189151

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
• IUPAC Name: 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
• InChIKey: AFKGBLKLNRDQFN-UHFFFAOYSA-N
• INCHI: 1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3
• Isomeric SMILES: CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O
• Alternate CAS: 55610-02-1
• PubChem CID: 189151
• MeSH Entry Terms: cepharadione B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Aporphines
      • Subclass 4,5-dioxoaporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Aporphines
• Subclass: 4,5-dioxoaporphines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4,5-dioxoaporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Quinolones and derivatives Isoquinolones and derivatives Naphthalenes Aryl ketones Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4,5-dioxoaporphine - Benzoquinoline - Phenanthrene - Isoquinolone - Quinolone - Quinoline - Naphthalene - Anisole - Aryl ketone - Alkyl aryl ether - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4,5-dioxoaporphines. These are alkaloids that contains the tetracyclic aporphine skeleton with two C=O groups at the 4- and 5-positions.
• 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

• Molecular Weight: 321.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 321.1 Da
• Monoisotopic Mass: 321.1 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 535.000
• 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