Pachybasin - Moligand™,≥98.0% , CAS No.2549-78-2

CAS: 2549-78-2 Cat. No.: P1066579 Molecular Weight: 238.24 EC Number: 189-835-0 PubChem CID: 164982

GRADE & PURITY Moligand™, ≥98.0%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Pachybasin is a major metabolite from culture broth of endophytic coelomyceteous AFKR-18 fungus. Pachybasin showes antimicrobial activities against E. coli, B. subtilis, M. luteus, S. cerevisiae, C. albicans, A. niger, and A. flavus, with MIC values of 64.0 μg/mL, and against S. aureus and F. oxysporum with MIC values of 32.0 and 16.0 μg/mL respectivel

Specifications

Specifications & Purity

Moligand™, ≥98.0%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98.0%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 1-hydroxy-3-methylanthracene-9,10-dione
• InChIKey: AFHWNNJNTNLCQF-UHFFFAOYSA-N
• INCHI: 1S/C15H10O3/c1-8-6-11-13(12(16)7-8)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3
• Isomeric SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O
• PubChem CID: 164982
• Molecular Weight: 238.24

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: Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

Chemical and Physical Properties

• Molecular Weight: 238.240 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 238.063 Da
• Monoisotopic Mass: 238.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 376.000
• 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