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548-83-4 molecular structure
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3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one

ChemBase ID: 127513
Molecular Formular: C15H10O5
Molecular Mass: 270.2369
Monoisotopic Mass: 270.05282342
SMILES and InChIs

SMILES:
O=c1c2c(oc(c1O)c1ccccc1)cc(O)cc2O
Canonical SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1
InChI:
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
InChIKey:
VCCRNZQBSJXYJD-UHFFFAOYSA-N

Cite this record

CBID:127513 http://www.chembase.cn/molecule-127513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one
IUPAC Traditional name
galangin
Synonyms
Galangin
3,5,7-Trihydroxy-2-phenyl-4H-chroMen-4-one
Galangin
3,5,7-Trihydroxyflavone
Norizalpinin
3,5,7-Trihydroxyflavone
3,5,7-triOH-Flavone
Galangin
3,5,7-三羟基黄酮
CAS Number
548-83-4
EC Number
208-960-4
MDL Number
MFCD00006833
Beilstein Number
272179
Merck Index
144339
PubChem SID
162221832
24857027
PubChem CID
5281616
CHEBI ID
5262
CHEMBL
309490
Chemspider ID
4444935
IUPHAR ligand ID
410
KEGG ID
C10044
Unique Ingredient Identifier
142FWE6ECS
Wikipedia Title
Galangin

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3832483  H Acceptors
H Donor LogD (pH = 5.5) 2.7102768 
LogD (pH = 7.4) 1.640693  Log P 2.76343 
Molar Refractivity 72.9004 cm3 Polarizability 27.117981 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Melting Point
214-215 °C(lit.) expand Show data source
214–215 °C expand Show data source
214-216°C expand Show data source
Density
1.579 g/mL expand Show data source
RTECS
LK9275500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... ADORA2A(135), ADORA3(140), CYP1A2(1544)rat ... Adora1(29290), Adora2a(25369) expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C15H10O5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 282200 external link
Packaging
25, 100 mg in glass bottle
Biochem/physiol Actions
Galangin is a flavonoid found in medicinal herbs. An inhibitor of cancer cell proliferation, galangin is used to study mechanisms of genotoxicity induced by molecules such as benzo[a]pyrene (B(a)P) and oxidation. Galangin may be used to study the expression of the cytochrome P450 isozyme CYP1A1 and to inhibit CYP1A1 activity. Autophagy inducer.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 282200.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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