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129212-92-6 molecular structure
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(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 305434
Molecular Formular: C21H22O12
Molecular Mass: 466.39218
Monoisotopic Mass: 466.11112614
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@H]([C@@H](C2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c1cc(c(cc1)O)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m1/s1
InChIKey:
FVQOMEDMFUMIMO-FHVPTPGYSA-N

Cite this record

CBID:305434 http://www.chembase.cn/molecule-305434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
Synonyms
(2S,3S)-Taxifolin 3-O-glucoside
(2S,3S)-(-)-Glucodistylin
CAS Number
129212-92-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01925
Data Source Data ID Price
BioBioPha
BBP01925 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7413383  H Acceptors 12 
H Donor LogD (pH = 5.5) 0.043081954 
LogD (pH = 7.4) -0.119475015  Log P 0.04554862 
Molar Refractivity 107.0222 cm3 Polarizability 42.390865 Å3
Polar Surface Area 206.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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