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Casticin - from Vitex trifolia, ≥98% (HPLC), high purity , CAS No.479-91-4
Basic Description
Synonyms
DB11953 | s9288 | Casticin, primary pharmaceutical reference standard | Casticin | CASTICIN [USP-RS] | Casticin, analytical standard | 5,3'-dihydroxy-3,6,7,4'-tetramethoxyflavone | AC-6085 | MFCD00210481 | Casticin(Vitexicarpin) | 5-hydroxy-2-(3-hydroxy-4
Specifications & Purity
≥98%(HPLC), from Vitex trifolia
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Description
Casticin is one of the flavonoids present in the traditional Chinese medicineInula japonicaThunb. It is a polymethyl compound with three rings, a catechol moiety at ortho position, one double bond, two hydroxyl groups, and four methoxy groups. It has been isolated from the fruits, seeds, and leaves of variousVitexspecies.Casticin fromVitex trifoliais used to study its mechanisms of action as an antiiflammatory and anticancer agent via processes such as TRAIL-induced apoptosis, cell cycle arrest, ROS generation, and glutathione (GSH) depletion.
Taxonomic Classification
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 4'-O-methylated flavonoids 6-O-methylated flavonoids 3'-hydroxyflavonoids 5-hydroxyflavonoids Flavones 3-methoxychromones Methoxyphenols Methoxybenzenes Anisoles Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - 3'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - Methoxyphenol - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Pyranone - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Pyran - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
INCHI
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
InChIKey
PJQLSMYMOKWUJG-UHFFFAOYSA-N
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
Isomeric SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O
Molecular Weight
374.34
Reaxy-Rn
1300392
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1300392&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
ethanol: 1mg/mL, clear, colorless to light yellow
Molecular Weight
374.300 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
5
Exact Mass
374.1 Da
Monoisotopic Mass
374.1 Da
Topological Polar Surface Area
104.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
576.000
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
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