Alkannin - ≥96%(HPLC) , CAS No.517-88-4

CAS: 517-88-4 Cat. No.: S303868 Peso molecular: 288.3 PubChem CID: 72521

GRADE & PURITY ≥96%(HPLC)

Synonyms

Alkannin|517-88-4|Alkanna Red|Anchusin|Ácido de anchusa|Alkannin (VAN)|Anchusin (VAN)|shikonin|Alkanna red (VAN)|Ácido de anchusa (VAN)|23444-65-7|CHEBI:2578|(S)-5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1,4-naphthoquinone|CHEMBL4127840|(S)-5,8-Dihy

Storage

Almacenar a -20°C,Desecado

Shipped In

Hielera + almohadillas de hielo

Descripción general

la (-)-Alcanina, presente en la Alkanna tinctoria, se utiliza como colorante alimentario. la (-)-Alcanina tiene actividad anticancerígena, detiene el ciclo celular e induce la apoptosis. la (-)-Alcanina mejora la inflamación hepática en una vía Rho-quinasa.

Specifications

Sinónimos

Alkannin | 517-88-4 | Alkanna Red | Anchusin | Ácido de anchusa | Alkannin (VAN) | Anchusin (VAN) | shikonin | Alkanna red (VAN) | Ácido de anchusa (VAN) | 23444-65-7 | CHEBI:2578 | (S)-5, 8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)-1, 4-naphthoquinone | CHEMBL4127840 | (S)-5, 8-Dihy

Especificaciones y pureza

≥96%(HPLC)

Condiciones de almacenamiento de almacenamiento

Almacenar a -20°C, Desecado

Enviado en

Hielera + almohadillas de hielo

Pureza

≥96%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
• IUPAC Name: 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
• InChIKey: NEZONWMXZKDMKF-JTQLQIEISA-N
• INCHI: 1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
• Isómeros SMILES: CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
• PubChem CID: 72521
• Peso molecular: 288.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Bicyclic monoterpenoids Aromatic monoterpenoids Quinones Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Aryl ketone - Quinone - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Secondary alcohol - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• External Descriptors: naphthoquinone

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

• Punto de inflamación (°C): 311°C
• Punto de ebullición (°C): 567.4°C
• Peso molecular: 288.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 288.1 Da
• Monoisotopic Mass: 288.1 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 501.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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