Aurantio-obtusin - 10mM in DMSO , CAS No.67979-25-3

CAS: 67979-25-3 Cat. No.: A425414 Peso molecular: 330.29 Número EC: 110-063-7

GRADE & PURITY 10mM in DMSO

Synonyms

AURANTIOOBTUSIN | Aurantio-obtusin | AC-34058 | AS-56820 | MFCD13194886 | Q27117130 | AKOS037514557 | 1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE | 9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl- | CHEBI:37386

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

AURANTIOOBTUSIN | Aurantio-obtusin | AC-34058 | AS-56820 | MFCD13194886 | Q27117130 | AKOS037514557 | 1, 3, 7-TRIHYDROXY-2, 8-DIMETHOXY-6-METHYL-9, 10-DIHYDROANTHRACENE-9, 10-DIONE | 9, 10-Anthracenedione, 1, 3, 7-trihydroxy-2, 8-dimethoxy-6-methyl- | CHEBI:37386

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
• IUPAC Name: 1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione
• InChIKey: RNXZPKOEJUFJON-UHFFFAOYSA-N
• INCHI: 1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
• Isómeros SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
• Peso molecular: 330.29
• Reaxy-Rn: 2306468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2306468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyanthraquinones
• Alternative Parents: Aryl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydroxyanthraquinone - Aryl ketone - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Vinylogous acid - Ketone - Polyol - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
• External Descriptors: Anthraquinone type

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

Objetivos asociados (humanos)

EPHX2 Tchem Epoxide hydratase (3844 Activities)

Discover Target: EPHX2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 330.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 330.074 Da
• Monoisotopic Mass: 330.074 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 521.000
• 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

Referencias

1. Xingqiang Wu, Shuxuan Liang, Xusheng Ge, Yunkai Lv, Hanwen Sun.  (2015)  Synthesis and evaluation of dummy molecularly imprinted microspheres for the specific solid-phase extraction of six anthraquinones from slimming tea.  JOURNAL OF SEPARATION SCIENCE,  38  (8): (1263-1270).  [PMID:25677958] [10.1002/jssc.201401341]