Danshenxinkun B - ≥97% , CAS No.65907-76-8

CAS: 65907-76-8 Cat. No.: D1329145 PubChem CID: 5320113

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)C
• IUPAC Name: 1-hydroxy-8-methyl-2-propan-2-ylphenanthrene-3,4-dione
• InChIKey: PVIJIAVGFMTLEI-UHFFFAOYSA-N
• INCHI: 1S/C18H16O3/c1-9(2)14-16(19)13-8-7-11-10(3)5-4-6-12(11)15(13)18(21)17(14)20/h4-9,19H,1-3H3
• Isomeric SMILES: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)C
• Alternate CAS: 65907-76-8
• PubChem CID: 5320113
• MeSH Entry Terms: danshenxinkun B

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: Phenanthrols Hydrophenanthrenes Naphthoquinones Naphthols and derivatives Quinones Aryl ketones Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tanshinone skeleton - Phenanthrol - Hydrophenanthrene - Phenanthrene - Naphthoquinone - 1-naphthol - Naphthalene - Quinone - Aryl ketone - Benzenoid - Vinylogous acid - Ketone - Cyclic ketone - Enol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - 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

• Molecular Weight: 280.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 280.11 Da
• Monoisotopic Mass: 280.11 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 503.000
• 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