Trijuganone B , CAS No.126979-84-8

CAS: 126979-84-8 Cat. No.: T949858 PubChem CID: 124416

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C

IUPAC Name

1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione

InChIKey

AZIUYJPOBCMPON-UHFFFAOYSA-N

INCHI

1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3

Isomères SMILES

CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C

CAS alternatif

126979-84-8

PubChem CID

124416

Termes d'entrée MeSH

1,2,15,16-tetrahydrotanshiquinone

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tanshinones, isotanshinones, and derivatives
• Alternative Parents: 11-oxosteroids Oxasteroids and derivatives Delta-7-steroids Phenanthrenes and derivatives Naphthofurans Naphthoquinones Quinones Aryl ketones Vinylogous esters Dihydrofurans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tanshinone skeleton - 11-oxosteroid - 12-oxosteroid - Oxosteroid - Delta-7-steroid - 15-oxasteroid - Steroid - Phenanthrene - Naphthofuran - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Benzenoid - Vinylogous ester - Dihydrofuran - Ketone - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 280.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 280.11 Da
• Monoisotopic Mass: 280.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 583.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 126979-84-8. InChIKey AZIUYJPOBCMPON-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.