Filixic acid ABA , CAS No.38226-84-5

CAS: 38226-84-5 Cat. No.: F649059 Molecular Weight: 612.6 PubChem CID: 15081408

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Filixic acid ABA is a molluscicidal agent against B. peregrina adult snails, with an LD 50 of 8.40 ppm. Filixic acid ABA shows 100% mortality of B. peregrina at 15 ppm.

Specifications

Biochemical and Physiological Mechanisms

Filixic acid ABA is a molluscicidal agent against B. peregrina adult snails, with an LD 50 of 8.40 ppm. Filixic acid ABA shows 100% mortality of B. peregrina at 15 ppm.

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O
• IUPAC Name: 2-acetyl-4-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
• InChIKey: KMSLYJLZKAMWMU-UHFFFAOYSA-N
• INCHI: 1S/C32H36O12/c1-8-9-18(35)21-23(37)14(10-16-25(39)19(12(2)33)29(43)31(4,5)27(16)41)22(36)15(24(21)38)11-17-26(40)20(13(3)34)30(44)32(6,7)28(17)42/h36-42H,8-11H2,1-7H3
• Isomeric SMILES: CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O
• PubChem CID: 15081408
• Molecular Weight: 612.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Acylphloroglucinols and derivatives Benzoyl derivatives Aryl alkyl ketones Vinylogous acids Cyclic ketones Polyols Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acylphloroglucinol derivative - Butyrophenone - Benzenetriol - Phloroglucinol derivative - Benzoyl - Aryl alkyl ketone - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Cyclic ketone - Polyol - Enol - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 612.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 612.221 Da
• Monoisotopic Mass: 612.221 Da
• Topological Polar Surface Area: 227.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1340.000
• 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