cyanidin cation - Moligand™,≥25%,Source Blueberry Anthocyanins , CAS No.13306-05-3

CAS: 13306-05-3 Cat. No.: C302404 Formula: C₁₅H₁₁O₆+ Molecular Weight: 287.24

GRADE & PURITY Moligand™, ≥25%, Source Blueberry Anthocyanins

Synonyms

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium | VEVZSMAEJFVWIL-UHFFFAOYSA-O | Gold crest tribute | SCHEMBL20799 | C05905 | Flavylium, 3,3',4',5,7-pentahydroxy-, acid anion | LMPK12010002 | DTXSID10157933 | piperidin-1-yl) | cyanidin cation | 2-(3,4

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Cyanidin is an antioxidant compound extracted from plants. It scavenges free radicals, inhibits xanthine oxidase activity, and protects DNA from cleavage.

Specifications

Synonyms

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium | VEVZSMAEJFVWIL-UHFFFAOYSA-O | Gold crest tribute | SCHEMBL20799 | C05905 | Flavylium, 3,3',4',5,7-pentahydroxy-, acid anion | LMPK12010002 | DTXSID10157933 | piperidin-1-yl) | cyanidin cation | 2-(3,4

Specifications & Purity

Moligand™,≥25%,Source Blueberry Anthocyanins

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥25%

Names and Identifiers

Pubchem Sid

488187802

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187802

Canonical Smiles

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O

IUPAC Name

2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol

InChIKey

VEVZSMAEJFVWIL-UHFFFAOYSA-O

INCHI

1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1

Isomeric SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O

Molecular Weight

287.24

Reaxy-Rn

1690254

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1690254&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Hydroxyflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Hydroxyflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxyflavonoids
• Alternative Parents: 5-hydroxyflavonoids 4'-hydroxyflavonoids 3-hydroxyflavonoids 3'-hydroxyflavonoids Anthocyanidins 1-benzopyrans Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Polyols Oxacyclic compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Anthocyanidin - Benzopyran - 1-benzopyran - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
• External Descriptors: Anthocyanidins

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)

F2 Tclin Prothrombin (2 Activities)

Discover Target: F2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

DAPK1 Tchem Death-associated protein kinase 1 (1664 Activities)

Discover Target: DAPK1

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

NR1H3 Tchem LXR-alpha (2891 Activities)

Discover Target: NR1H3

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

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

CD38 Tclin Lymphocyte differentiation antigen CD38 (364 Activities)

Discover Target: CD38

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

NR1H3 Tchem Liver X receptor (296 Activities)

Discover Target: NR1H3

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

Associated Targets(non-human)

MAL62 Alpha-glucosidase MAL62 (106 Activities)

Discover Target: MAL62

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 287.240 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 287.056 Da
• Monoisotopic Mass: 287.056 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 1
• Complexity: 364.000
• 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

XLogP3