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5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
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ChemBase ID:
127543
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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:
O=c1c2c(O)cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)cc2occ1c1ccc(O)cc1
Canonical SMILES:
OC[C@H]1O[C@@H](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-CMWLGVBASA-N
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Cite this record
CBID:127543 http://www.chembase.cn/molecule-127543.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,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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Synonyms
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4′,5,7-Trihydroxyisoflavone 7-glucoside
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Genistein-7-O-β-D-glucopyranoside
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Genistin
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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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Genistein-7-glucoside
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Genisteol 7-monoglucoside
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Glucosyl-7-genistein
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Genistein 7-O-beta-D-glucoside
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Genistin
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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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CHEBI ID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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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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7.272996
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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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0.8015978
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LogD (pH = 7.4)
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0.437751
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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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DETAILS
DETAILS
Wikipedia
Sigma Aldrich
Sigma Aldrich -
G0897
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Biochem/physiol Actions Inactive analog of genistein; useful as a negative control for genistein and other tyrosine kinase inhibitors. Selective inhibitor of mammalian terminal deoxynucleotidyl transferase (TdT), with no measurable effect on mammalian or microbial DNA polymerases. |
Sigma Aldrich -
48756
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Biochem/physiol Actions Selective inhibitor of mammalian terminal deoxynucleotidyl transferase (TdT), with no measurable effect on mammalian or microbial DNA polymerases.1 Other Notes Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 48756.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin. |
Sigma Aldrich -
73822
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Biochem/physiol Actions Selective inhibitor of mammalian terminal deoxynucleotidyl transferase (TdT), with no measurable effect on mammalian or microbial DNA polymerases.1 |
PATENTS
PATENTS
PubChem Patent
Google Patent