Penduletin - ≥98% , CAS No.569-80-2

CAS: 569-80-2 Cat. No.: P709644 Molecular Weight: 344.32

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Penduletin is a flavone, that can be isolated from Vitex negundo. Penduletin shows anticancer activity. Penduletin induces apoptosis in the cancer cells through ROS generation.

Specifications

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
• InChIKey: YSXFFLGRZJWNFM-UHFFFAOYSA-N
• INCHI: 1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
• Isomeric SMILES: COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC
• Alternate CAS: 569-80-2
• MeSH Entry Terms: penduletin
• Molecular Weight: 344.32

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: 7-O-methylated flavonoids
• Alternative Parents: 3-O-methylated flavonoids 6-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavones 3-methoxychromones Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - Flavone - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Phenol ether - Anisole - Pyranone - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
• External Descriptors: Flavones and Flavonols

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)

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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MCF7 (126967 Activities)

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A2780 (11979 Activities)

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Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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Enterovirus C (520 Activities)

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Human rhinovirus sp. (1587 Activities)

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Staphylococcus aureus (210822 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Trypanosoma cruzi (99888 Activities)

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Vero (26788 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive; Hygroscopic
• Molecular Weight: 344.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 344.09 Da
• Monoisotopic Mass: 344.09 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 524.000
• 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