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572-30-5 molecular structure
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3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

ChemBase ID: 304650
Molecular Formular: C20H18O11
Molecular Mass: 434.35032
Monoisotopic Mass: 434.0849114
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)c1cc(c(cc1)O)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O
InChI:
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1
InChIKey:
BDCDNTVZSILEOY-UXYNSRGZSA-N

Cite this record

CBID:304650 http://www.chembase.cn/molecule-304650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
IUPAC Traditional name
avicularin
Synonyms
Quercetin 3-O-arabinofuranoside
Avicularin
CAS Number
572-30-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00890
Data Source Data ID Price
BioBioPha
BBP00890 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3724055  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.4310488 
LogD (pH = 7.4) -0.6697116  Log P 0.48549965 
Molar Refractivity 103.313 cm3 Polarizability 39.68719 Å3
Polar Surface Area 186.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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