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21764-09-0 molecular structure
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2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one

ChemBase ID: 168831
Molecular Formular: C19H18O7
Molecular Mass: 358.34202
Monoisotopic Mass: 358.10525292
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)O)OC)OC)OC
Canonical SMILES:
COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)O)OC
InChI:
InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3
InChIKey:
LYLDPYNWDVVPIQ-UHFFFAOYSA-N

Cite this record

CBID:168831 http://www.chembase.cn/molecule-168831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one
IUPAC Traditional name
2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one
Synonyms
2-(3-Hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one
3'-Hydroxy-4',5,6,7-tetramethoxyflavone
3'-Hydroxy-5,6,7,4'-tetramethoxyflavone
DR 33
Eupatorin 5-Methyl Ether
CAS Number
21764-09-0
PubChem SID
162262963
PubChem CID
7020615

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E938850 external link Add to cart
PubChem 7020615 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 7020615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.54791  H Acceptors
H Donor LogD (pH = 5.5) 2.033096 
LogD (pH = 7.4) 2.030078  Log P 2.0331347 
Molar Refractivity 94.8049 cm3 Polarizability 35.999393 Å3
Polar Surface Area 83.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E938850 external link
Sinensetin, eupatorin, 3'-hydroxy-5,6,7,4'-tetramethoxyflavone and rosmarinic acid contents and antioxidative effect of Orthosiphon stamineus from Malaysia.

REFERENCES

REFERENCES

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  • • Elliott, A., et al.: Biochem. Pharmacol., 44, 1603 (1992)
  • • Furuta, S., et al.: J. Food Sci., 62, 526 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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