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(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one
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ChemBase ID:
305201
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Molecular Formular:
C21H22O10
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Molecular Mass:
434.39338
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Monoisotopic Mass:
434.1212969
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SMILES and InChIs
SMILES:
c1(cc(c2c(c1[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H](CC2=O)c1ccc(cc1)O)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O
InChI:
InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1
InChIKey:
VPQWOQSQAVBHEV-VHLXACGYSA-N
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Cite this record
CBID:305201 http://www.chembase.cn/molecule-305201.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one
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IUPAC Traditional name
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Synonyms
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8-Glucopyranosyl-4',5,7-trihydroxyflavanone
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Isohemiphloin
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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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7.4571376
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H Acceptors
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10
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H Donor
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7
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LogD (pH = 5.5)
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0.073055856
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LogD (pH = 7.4)
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-0.19631441
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Log P
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0.077787146
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Molar Refractivity
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104.4081 cm3
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Polarizability
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40.95585 Å3
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Polar Surface Area
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177.14 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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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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98.5
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent