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5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
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ChemBase ID:
155947
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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:
c1cc(ccc1c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI:
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
InChIKey:
MYXNWGACZJSMBT-VJXVFPJBSA-N
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Cite this record
CBID:155947 http://www.chembase.cn/molecule-155947.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
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IUPAC Traditional name
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Synonyms
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CAS Number
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MDL Number
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Beilstein 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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6.1376967
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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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-0.14036272
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LogD (pH = 7.4)
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-1.4485534
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Log P
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-0.050631773
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Molar Refractivity
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106.0322 cm3
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Polarizability
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40.765347 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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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
17804
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Biochem/physiol Actions Phytochemical found in medicinal herbs. Antioxidant. Application Isovitexin can be used to study biochemicals found in plants and nutrition. Isovitexin has been used in a study to assess collagenase inhibitors from Viola yedoensis. Isovitexin has also been used in a study to investigate the inhibitory activity of Gentiana lutea extracts on the enzyme myeloperoxidase (MPO), as well as the antioxidant activity of these extracts and their correlation with the total polyphenol content. |
Sigma Aldrich -
67135
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Biochem/physiol Actions Phytochemical found in medicinal herbs. Antioxidant. |
PATENTS
PATENTS
PubChem Patent
Google Patent