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5-hydroxy-3-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
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ChemBase ID:
72944
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Molecular Formular:
C21H20O10
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Molecular Mass:
432.3775
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Monoisotopic Mass:
432.10564684
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SMILES and InChIs
SMILES:
[C@H]1([C@H]([C@@H]([C@H](C(O1)Oc1cc(c2c(c1)occ(c2=O)c1ccc(cc1)O)O)O)O)O)CO
Canonical SMILES:
OC[C@H]1OC(Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21?/m1/s1
InChIKey:
ZCOLJUOHXJRHDI-IJFYFLOXSA-N
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Cite this record
CBID:72944 http://www.chembase.cn/molecule-72944.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-hydroxy-3-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
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IUPAC Traditional name
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5-hydroxy-3-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
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Synonyms
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Genistoside
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Genistine
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Genistein 7-glucoside
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Genistein glucoside
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Genistin
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CAS Number
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PubChem SID
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PubChem CID
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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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8.356791
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H Acceptors
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10
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H Donor
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6
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LogD (pH = 5.5)
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0.80820525
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LogD (pH = 7.4)
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0.7627874
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Log P
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0.8088043
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Molar Refractivity
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103.8273 cm3
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Polarizability
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40.83827 Å3
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Polar Surface Area
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166.14 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
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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Salt Data
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Free Base
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Show
data source
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DETAILS
DETAILS
Selleck Chemicals
PATENTS
PATENTS
PubChem Patent
Google Patent