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

CAS: 517-88-4 Cat. No.: S303868 Summenformel: C₁₆H₁₆O₅ Molekulargewicht: 288.3 PubChem CID: 72521

GRADE & PURITY ≥96%(HPLC)

Synonyms

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

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Übersicht

(-)-Alkannin, found in Alkanna tinctoria, is used as a food coloring. (-)-Alkannin shows anticancer activity, arrests cell cycle, and induces apoptosis. (-)-Alkannin improves hepatic inflammation in a Rho-kinase pathway.

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥96%(HPLC)

Storage

Store at -20°C,Desiccated

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥96%(HPLC)

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
• PubChem CID: 72521
• Molekulargewicht: 288.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°C): 311°C
• Siedepunkt (°C): 567.4°C
• Molekulargewicht: 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