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710952-13-9 molecular structure
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5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

ChemBase ID: 305868
Molecular Formular: C22H22O11
Molecular Mass: 462.40348
Monoisotopic Mass: 462.11621152
SMILES and InChIs

SMILES:
c1(cc(c2c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)oc(cc2=O)c1ccc(cc1)O)O)OC
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C22H22O11/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)20(14)33-22-19(29)18(28)17(27)15(8-23)32-22/h2-7,15,17-19,22-24,26-29H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1
InChIKey:
VEFXIXFPSFIBMM-LNBCOLIQSA-N

Cite this record

CBID:305868 http://www.chembase.cn/molecule-305868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
IUPAC Traditional name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
Synonyms
5,8,4'-Trihydroxy-7-methoxyflavone 8-O-glucoside
CAS Number
710952-13-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02500
Data Source Data ID Price
BioBioPha
BBP02500 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.725976  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.278394 
LogD (pH = 7.4) 0.10859937  Log P 0.28094977 
Molar Refractivity 111.5215 cm3 Polarizability 43.395893 Å3
Polar Surface Area 175.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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