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125537-92-0 molecular structure
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2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

ChemBase ID: 304656
Molecular Formular: C17H14O8
Molecular Mass: 346.28826
Monoisotopic Mass: 346.06886741
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(c(c1)O)OC)O)O)OC)O
Canonical SMILES:
COc1c(O)cc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O
InChI:
InChI=1S/C17H14O8/c1-23-16-9(19)3-7(4-10(16)20)12-5-8(18)14-13(25-12)6-11(21)17(24-2)15(14)22/h3-6,19-22H,1-2H3
InChIKey:
KPONYCCDEVQZMR-UHFFFAOYSA-N

Cite this record

CBID:304656 http://www.chembase.cn/molecule-304656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
IUPAC Traditional name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Synonyms
3',5,5',7-Tetrahydroxy-4',6-dimethoxyflavone
CAS Number
125537-92-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00896
Data Source Data ID Price
BioBioPha
BBP00896 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0988145  H Acceptors
H Donor LogD (pH = 5.5) 2.077058 
LogD (pH = 7.4) 1.5995479  Log P 2.0877812 
Molar Refractivity 87.8212 cm3 Polarizability 32.858612 Å3
Polar Surface Area 125.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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