Triacetyl aloe-emodin (Impurity A) , CAS No.25395-11-3

CAS: 25395-11-3 Cat. No.: T275537 Molecular Weight: 396.3 PubChem CID: 4427958

Synonyms

3-[(Acetyloxy)methyl]-9,10-dioxo-9,10-dihydroanthracene-1,8-diyl diacetate | Triacetyl Aloe-emodin (Impurity A) | DTXSID50403188 | 3-(Acetoxymethyl)-9,10-dioxo-9,10-dihydroanthracene-1,8-diyl diacetate | SCHEMBL8929967 | 1,8-BIS(ACETYLOXY)-3-[(ACETYLOXY)M

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

3-[(Acetyloxy)methyl]-9, 10-dioxo-9, 10-dihydroanthracene-1, 8-diyl diacetate | Triacetyl Aloe-emodin (Impurity A) | DTXSID50403188 | 3-(Acetoxymethyl)-9, 10-dioxo-9, 10-dihydroanthracene-1, 8-diyl diacetate | SCHEMBL8929967 | 1, 8-BIS(ACETYLOXY)-3-[(ACETYLOXY)M

Biochemical and Physiological Mechanisms

Aloe-emodin derivative. Aloe-emodin has demonstrated anticancer effects in vivo and in vitro .

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C2=O)C=CC=C3OC(=O)C
• IUPAC Name: (4,5-diacetyloxy-9,10-dioxoanthracen-2-yl)methyl acetate
• InChIKey: XWXLCJZCCDHZGN-UHFFFAOYSA-N
• INCHI: 1S/C21H16O8/c1-10(22)27-9-13-7-15-19(17(8-13)29-12(3)24)21(26)18-14(20(15)25)5-4-6-16(18)28-11(2)23/h4-8H,9H2,1-3H3
• Isomeric SMILES: CC(=O)OCC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C2=O)C=CC=C3OC(=O)C
• PubChem CID: 4427958
• Molecular Weight: 396.3

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: Anthraquinones
• Alternative Parents: Tricarboxylic acids and derivatives Aryl ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Tricarboxylic acid or derivatives - Aryl ketone - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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

CTSG Tchem Cathepsin G (2304 Activities)

Discover Target: CTSG

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

Associated Targets(non-human)

Alpha-chymotrypsin (819 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 396.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 396.085 Da
• Monoisotopic Mass: 396.085 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 713.000
• 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