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1486-70-0 molecular structure
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2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one

ChemBase ID: 154688
Molecular Formular: C16H12O7
Molecular Mass: 316.26228
Monoisotopic Mass: 316.05830272
SMILES and InChIs

SMILES:
COc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O
Canonical SMILES:
COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O
InChI:
InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
InChIKey:
WEPBGSIAWZTEJR-UHFFFAOYSA-N

Cite this record

CBID:154688 http://www.chembase.cn/molecule-154688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
IUPAC Traditional name
quercetin 3-methyl ether
Synonyms
3-Methoxy-3',4',5,7-tetrahydroxyflavone
3-Methylquercetin
3-Methylquercetol
3',4',5,7-Tetrahydroxy-3-methoxyflavone
5,7,3',4'-Tetrahydroxy-3-methoxyflavone
NSC 154016
Quercetin 3-Methyl Ether
Quercetin-3-O-methyl Ether
3-O-Methyl Quercetin
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one
5,7,3′ ,4′ -Tetrahydroxy-3-methoxyflavone
Quercetin 3-O-methyl ether
3-O-Methylquercetin
CAS Number
1486-70-0
MDL Number
MFCD00210588
Beilstein Number
324509
PubChem SID
162248826
PubChem CID
5280681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5280681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3780603  H Acceptors
H Donor LogD (pH = 5.5) 2.2153401 
LogD (pH = 7.4) 1.1200694  Log P 2.269127 
Molar Refractivity 81.6134 cm3 Polarizability 30.312017 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Purity
≥97% (HPLC) expand Show data source
98.5 expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H12O7 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326545 external link
A metabolite of the flavanoid Quercetin (Q509500) with inhibitory activity on lipopolysaccharide-induced activation of macrophage U937 cells.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Okoko, T. et al.: Food Chem. Toxicol., 47, 809 (2009)
  • • Duenas, M. et al.: Eur. Food Res. Technol., 232, 103 (2009)
  • • Marzouk, M. et al.: Phytochem., 52, 943 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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