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

CAS: 67979-25-3 Cat. No.: A425414 Molecular Weight: 330.29 EC Number: 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

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

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
• Molecular Weight: 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
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

EPHX2 Tchem Epoxide hydratase (3844 Activities)

Discover Target: EPHX2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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

References

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]