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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
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ChemBase ID:
304650
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Molecular Formular:
C20H18O11
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Molecular Mass:
434.35032
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Monoisotopic Mass:
434.0849114
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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
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Cite this record
CBID:304650 http://www.chembase.cn/molecule-304650.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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Synonyms
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Quercetin 3-O-arabinofuranoside
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Avicularin
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.3724055
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H Acceptors
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11
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H Donor
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7
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LogD (pH = 5.5)
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0.4310488
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LogD (pH = 7.4)
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-0.6697116
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Log P
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0.48549965
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Molar Refractivity
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103.313 cm3
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Polarizability
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39.68719 Å3
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Polar Surface Area
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186.37 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Yellow powder
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Show
data source
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Purity
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98.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent