Atranorin - Moligand™, ≥98% , CAS No.479-20-9

CAS: 479-20-9 Cat. No.: A651753 Molecular Weight: 374.34 EC Number: 207-527-7 PubChem CID: 68066

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate | BSPBio_003332 | SR-05000002629 | CCG-38801 | NCGC00095465-01 | Q27258788 | Antranoric acid | Atranorine | Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, 3-hydroxy-

Storage

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

Shipped In

Ice chest + Ice pads

Overview

Atranorin is a lichen secondary metabolite. Atranorin inhibits lung cancer cell motility and tumorigenesis by affecting AP-1 , Wnt , and STAT signaling and suppressing RhoGTPase activity

Form:Solid

IC50& Target:RhoGTPase

Specifications

Synonyms

3-Hydroxy-4-(methoxycarbonyl)-2, 5-dimethylphenyl 3-formyl-2, 4-dihydroxy-6-methylbenzoate | BSPBio_003332 | SR-05000002629 | CCG-38801 | NCGC00095465-01 | Q27258788 | Antranoric acid | Atranorine | Benzoic acid, 3-formyl-2, 4-dihydroxy-6-methyl-, 3-hydroxy-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Atranorin is a lichen secondary metabolite. Atranorin inhibits lung cancer cell motility and tumorigenesis by affecting AP-1 , Wnt , and STAT signaling and suppressing RhoGTPase activity.

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™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528775470
• Canonical Smiles: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
• IUPAC Name: (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate
• InChIKey: YLOYKYXNDHOHHT-UHFFFAOYSA-N
• INCHI: 1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
• Isomeric SMILES: CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
• PubChem CID: 68066
• Molecular Weight: 374.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: p-Hydroxybenzoic acid esters o-Hydroxybenzoic acid esters Phenol esters Salicylic acid and derivatives Hydroxybenzaldehydes p-Xylenols p-Xylenes Resorcinols Phenoxy compounds Ortho cresols Meta cresols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Toluenes Dicarboxylic acids and derivatives Methyl esters Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - P-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Benzoate ester - Phenol ester - Salicylic acid or derivatives - P-xylenol - Xylenol - Benzoic acid or derivatives - Hydroxybenzaldehyde - Benzoyl - Phenoxy compound - M-cresol - P-xylene - O-cresol - Resorcinol - Benzaldehyde - Xylene - Phenol - Toluene - Aryl-aldehyde - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Aldehyde - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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HaCaT (4069 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Associated Targets(non-human)

PTGES Prostaglandin E synthase (10 Activities)

Discover Target: PTGES

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Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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pol Human immunodeficiency virus type 1 integrase (9041 Activities)

Discover Target: pol

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Candida albicans (78123 Activities)

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Spodoptera littoralis (798 Activities)

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Athelia rolfsii (768 Activities)

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Macrophomina phaseolina (474 Activities)

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Pythium aphanidermatum (174 Activities)

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Rhizoctonia solani (2251 Activities)

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Globisporangium debaryanum (107 Activities)

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Fusarium udum (48 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 16.67 mg/mL (44.53 mM; ultrasonic and warming and heat to 60°C)
• Sensitivity: Light sensitive;Heat sensitive
• Molecular Weight: 374.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 374.1 Da
• Monoisotopic Mass: 374.1 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 564.000
• 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