Toddaculin - Moligand™,≥98% , CAS No.4335-12-0

CAS: 4335-12-0 Cat. No.: T648055 Molecular Weight: 274.31 PubChem CID: 5321960

GRADE & PURITY Moligand™, ≥98%

Synonyms

starbld0003785 | 5,7-Dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one | SCHEMBL15941538 | E80586 | 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one | AKOS040763013 | HY-N9359 | Toddaculine | MS-23895 | 2H-1-Benzopyran-2-one, 5,7-dimethoxy-6-(3-methyl

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

Toddaculin is a natural coumarin that can induce differentiation and apoptosis in leukemic cells. Toddaculin suppresses excess osteoclast activity and enhances osteoblast differentiation and mineralization. Toddaculin also exhibits anti-inflammatory activity.

Specifications

Synonyms

starbld0003785 | 5, 7-Dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one | SCHEMBL15941538 | E80586 | 5, 7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one | AKOS040763013 | HY-N9359 | Toddaculine | MS-23895 | 2H-1-Benzopyran-2-one, 5, 7-dimethoxy-6-(3-methyl

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Toddaculin is a natural coumarin that can induce differentiation and apoptosis in leukemic cells. Toddaculin suppresses excess osteoclast activity and enhances osteoblast differentiation and mineralization. Toddaculin also exhibits anti-inflammatory activ

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C
• IUPAC Name: 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
• InChIKey: KRQHZFHWEAJPNO-UHFFFAOYSA-N
• INCHI: 1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3
• Isomeric SMILES: CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C
• Alternate CAS: 4335-12-0
• PubChem CID: 5321960
• MeSH Entry Terms: toddaculin
• Molecular Weight: 274.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Anisole - Phenol ether - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (182.28 mM; Need ultrasonic)
• Sensitivity: light sensitive;Moisture sensitive
• Molecular Weight: 274.310 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 274.121 Da
• Monoisotopic Mass: 274.121 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 409.000
• 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