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Alpinumisoflavone - ≥98%, high purity , CAS No.34086-50-5
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isoflavonoids
Subclass
Isoflavans
Intermediate Tree Nodes
Isoflavanones
Direct Parent
6-prenylated isoflavanones
Alternative Parents
Isoflavones Hydroxyisoflavonoids Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
6-prenylated isoflavanone - Isoflavone - Hydroxyisoflavonoid - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.
External Descriptors
Isoflavonoids
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-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
INCHI
InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
InChIKey
RQAMSFTXEFSBPK-UHFFFAOYSA-N
Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C
Isomeric SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C
Alternate CAS
34086-50-5
PubChem CID
5490139
MeSH Entry Terms
alpinumisoflavone
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
336.300 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
336.1 Da
Monoisotopic Mass
336.1 Da
Topological Polar Surface Area
76.000 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
599.000
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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