Orsellinic acid - ≥97% , CAS No.480-64-8

CAS: 480-64-8 Cat. No.: O329655 Molecular Weight: 168.15 EC Number: 610-404-4

GRADE & PURITY ≥97%

Synonyms

2,4-Dihydroxy-6-methylbenzoic acid | o-Orsellinic acid

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Orsellinic acid is a compound produced by Lecanoric acid treated with alcohols. Lecanoric acid is a lichen depside isolated from a Parmotrema tinctorum specimen.

Specifications

Synonyms

2, 4-Dihydroxy-6-methylbenzoic acid | o-Orsellinic acid

Specifications & Purity

≥97%

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.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1C(=O)O)O)O
• IUPAC Name: 2,4-dihydroxy-6-methylbenzoic acid
• InChIKey: AMKYESDOVDKZKV-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
• Isomeric SMILES: CC1=CC(=CC(=C1C(=O)O)O)O
• Molecular Weight: 168.15
• Reaxy-Rn: 2211027
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2211027&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Salicylic acids Benzoic acids Resorcinols Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dihydroxybenzoic acid - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid - Benzoyl - M-cresol - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• External Descriptors: Monocyclic aromatic polyketides

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)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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CCRF-CEM (65223 Activities)

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KB 3-1 (1143 Activities)

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MCF7 (126967 Activities)

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MIA PaCa-2 (5949 Activities)

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HCT-116 (91556 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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Jurkat (10389 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Discover Target: SLCO1B1

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Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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Pseudomonas aeruginosa (123386 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Schizosaccharomyces pombe (495 Activities)

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Mycolicibacterium smegmatis (8003 Activities)

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Candida albicans (78123 Activities)

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L929 (3802 Activities)

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Chromobacterium violaceum (349 Activities)

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Mucor hiemalis (184 Activities)

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Wickerhamomyces anomalus (305 Activities)

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Rhodotorula glutinis (200 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, DMSO or 100% ethanol.
• Sensitivity: Light sensitive
• Melt Point(°C): 176° C
• Molecular Weight: 168.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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

References

1. Yuxiang Hong, Yang Gu, Dewei Lin, Zizhao Wu, Wenhao Chen, Tianjian Lu, Pornpatsorn Lertphadungkit, Jingbo Ma, Haili Wang, Bo Zhou, Gil Bar-Sela, Idan Cohen, Peng Xu.  (2025)  De novo biosynthesis of cannabinoid and its analogs in Yarrowia lipolytica.  BioDesign Research,      [PMID:41416103] [10.1016/j.bidere.2025.100021]