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5,7-dihydroxy-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one
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ChemBase ID:
305272
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Molecular Formular:
C21H20O9
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Molecular Mass:
416.3781
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Monoisotopic Mass:
416.11073222
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SMILES and InChIs
SMILES:
c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O
Canonical SMILES:
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21-/m0/s1
InChIKey:
RDBPZZVIYGFJKU-NNTGZONMSA-N
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Cite this record
CBID:305272 http://www.chembase.cn/molecule-305272.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5,7-dihydroxy-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one
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IUPAC Traditional name
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5,7-dihydroxy-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one
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Synonyms
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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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6.5777793
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H Acceptors
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9
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H Donor
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5
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LogD (pH = 5.5)
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1.4508553
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LogD (pH = 7.4)
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0.5644577
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Log P
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1.485531
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Molar Refractivity
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103.5146 cm3
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Polarizability
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40.160957 Å3
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Polar Surface Area
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145.91 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Yellow powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent