Petunidin Chloride - Moligand™, ≥98% , CAS No.1429-30-7

CAS: 1429-30-7 Cat. No.: P339950 Molecular Weight: 352.72 PubChem CID: 73386

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-Methoxy-benzaldehyde | Petunidin (chloride) | 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyryliumchloride | 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chloride | Petunidol chloride | 1-Benzopyrylium,4-dihydroxy-5-methoxyphenyl)-3,5,7-tr

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Petunidin chloride is an O-methylated anthocyanin derived from silymarin.Petunidin chloride also inhibits the activity of adhesion focal kinase and suppresses platelet-derived growth factor-induced migration of aortic smooth muscle cells, which may exert a protective effect on atherosclerosis.

Specifications

Synonyms

3-Methoxy-benzaldehyde | Petunidin (chloride) | 2-(3, 4-Dihydroxy-5-methoxyphenyl)-3, 5, 7-trihydroxy-1-benzopyryliumchloride | 3, 3', 4', 5, 7-Pentahydroxy-5'-methoxyflavylium chloride | Petunidol chloride | 1-Benzopyrylium, 4-dihydroxy-5-methoxyphenyl)-3, 5, 7-tr

Specifications & Purity

Moligand™, ≥98%

Storage

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™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184780
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184780
• Canonical Smiles: COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
• IUPAC Name: 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol;chloride
• InChIKey: QULMBDNPZCFSPR-UHFFFAOYSA-N
• INCHI: 1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H
• Isomeric SMILES: COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
• PubChem CID: 73386
• Molecular Weight: 352.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3'-O-methylated flavonoids
• Alternative Parents: 3'-hydroxyflavonoids 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Anthocyanidins 1-benzopyrans Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Phenoxides 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Polyols Hydrocarbon derivatives Hydrochlorides Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Anthocyanidin - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Phenoxide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Organoheterocyclic compound - Ether - Oxacycle - Polyol - Hydrochloride - Organic oxygen compound - Organooxygen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
• External Descriptors: anthocyanidin chloride

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

• Solubility: 15mg/mL in DMSO,25mg/mL in DMF, 15mg/mL in Ethannol
• Sensitivity: moisture sensitive
• Molecular Weight: 352.720 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 352.035 Da
• Monoisotopic Mass: 352.035 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 406.000
• 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: 2

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