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Chrysosplenol D - ≥98%, high purity , CAS No.14965-20-9
Basic Description
Specifications & Purity
≥98%
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 6-O-methylated flavonoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavones 3-methoxychromones Anisoles Catechols 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
7-methoxyflavonoid-skeleton - 3-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - Flavone - Hydroxyflavonoid - 5-hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Anisole - Catechol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Benzenoid - Pyran - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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
a small molecule
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
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
INCHI
InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
InChIKey
BYWLLSQTJBXAPV-UHFFFAOYSA-N
Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
Isomeric SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
PubChem CID
5280699
Molecular Weight
360.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
360.300 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
4
Exact Mass
360.085 Da
Monoisotopic Mass
360.085 Da
Topological Polar Surface Area
115.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
561.000
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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