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1，6，7-Trihydroxyxanthone - ≥98%, high purity , CAS No.25577-04-2
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrans
Subclass
1-benzopyrans
Intermediate Tree Nodes
Dibenzopyrans - Xanthenes
Direct Parent
Xanthones
Alternative Parents
Chromones Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Xanthone - Chromone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Polyol - Oxacycle - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
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.
Associated Targets(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
1,6,7-trihydroxyxanthen-9-one
INCHI
InChI=1S/C13H8O5/c14-7-2-1-3-10-12(7)13(17)6-4-8(15)9(16)5-11(6)18-10/h1-5,14-16H
InChIKey
SIYGDHCRSSTGRT-UHFFFAOYSA-N
Smiles
C1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O
Isomeric SMILES
C1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O
PubChem CID
71307364
Molecular Weight
244.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
244.200 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
0
Exact Mass
244.037 Da
Monoisotopic Mass
244.037 Da
Topological Polar Surface Area
87.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
344.000
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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