Methyl orsellinate - Moligand™,≥98% , CAS No.3187-58-4

CAS: 3187-58-4 Cat. No.: M694554 Molecular Weight: 182.17 PubChem CID: 76658

GRADE & PURITY Moligand™, ≥98%

Synonyms

2,4-Dihydroxy-6-methylbenzoic acid methyl ester | Methyl 2,4-dihydroxy-6-methylbenzoate

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Methyl orsellinate is a phytotoxic compound with antifungal activities. Methyl orsellinate is a 5-lipoxygenase inhibitor with an IC50 value of 59.6 μM. Methyl orsellinate can be used for fungal infection research.

Specifications

Synonyms

2, 4-Dihydroxy-6-methylbenzoic acid methyl ester | Methyl 2, 4-dihydroxy-6-methylbenzoate

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, 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™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1C(=O)OC)O)O
• IUPAC Name: methyl 2,4-dihydroxy-6-methylbenzoate
• InChIKey: NCCWCZLEACWJIN-UHFFFAOYSA-N
• INCHI: 1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
• Isomeric SMILES: CC1=CC(=CC(=C1C(=O)OC)O)O
• Alternate CAS: 3187-58-4
• PubChem CID: 76658
• MeSH Entry Terms: methyl orsellinate
• Molecular Weight: 182.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Resorcinols Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Salicylic acid or derivatives - Benzoyl - M-cresol - Resorcinol - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
• External Descriptors: hydroxybenzoic acid

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)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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Nannizzia gypsea (2039 Activities)

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Echinochloa crus-galli (3685 Activities)

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Staphylococcus aureus (210822 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Vero (26788 Activities)

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Amaranthus hypochondriacus (68 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Light sensitive
• Molecular Weight: 182.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 192.000
• 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