Averantin - Moligand™,≥98% , CAS No.5803-62-3

CAS: 5803-62-3 Cat. No.: A275770 Molecular Weight: 372.37

GRADE & PURITY Moligand™, ≥98%

Synonyms

Averantin | (S)-averantin | (S)-averantin | 1,3,6,8-tetrahydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-anthraquinone | 6H95D7020N | 9,10-ANTHRACENEDIONE, 1,3,6,8-TETRAHYDROXY-2-((1S)-1-HYDROXYHEXYL)- | (S)-(-)-averantin | UNII-6H95D7020N

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Averantin is the minor metabolite of the fungus Cercospora arachidicola[1]. Averantin is an aflatoxin B1 precursor that can be used in the biosynthetic pathway.

Specifications

Synonyms

Averantin | (S)-averantin | (S)-averantin | 1, 3, 6, 8-tetrahydroxy-2-[(1S)-1-hydroxyhexyl]-9, 10-anthraquinone | 6H95D7020N | 9, 10-ANTHRACENEDIONE, 1, 3, 6, 8-TETRAHYDROXY-2-((1S)-1-HYDROXYHEXYL)- | (S)-(-)-averantin | UNII-6H95D7020N

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Mycotoxin. Aflatoxin B1 precursor. Cytotoxic against solid tumor cell lines.

Source

Aspergillus sp.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
• IUPAC Name: 1,3,6,8-tetrahydroxy-2-[(1S)-1-hydroxyhexyl]anthracene-9,10-dione
• InChIKey: WGPOPPKSQRZUTP-LBPRGKRZSA-N
• INCHI: 1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1
• Isomeric SMILES: CCCCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
• Molecular Weight: 372.37
• Reaxy-Rn: 2309929
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2309929&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: Fatty alcohols Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary alcohols Polyols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydroxyanthraquinone - Fatty alcohol - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acyl - Vinylogous acid - Ketone - Secondary alcohol - Polyol - Alcohol - Aromatic alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: averantin

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)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

MCF7 (126967 Activities)

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NCI-H460 (60772 Activities)

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Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

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Bacillus subtilis (32866 Activities)

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Bacillus thuringiensis (718 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Sensitivity: light sensitive
• Molecular Weight: 372.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 372.121 Da
• Monoisotopic Mass: 372.121 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 565.000
• 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