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20196-89-8 molecular structure
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3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

ChemBase ID: 306271
Molecular Formular: C21H20O10
Molecular Mass: 432.3775
Monoisotopic Mass: 432.10564684
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
Canonical SMILES:
O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
InChI:
InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
InChIKey:
HQNOUCSPWAGQND-GKLNBGJFSA-N

Cite this record

CBID:306271 http://www.chembase.cn/molecule-306271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
IUPAC Traditional name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
Synonyms
Kaempferol 7-O-rhamnoside
CAS Number
20196-89-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03071
Data Source Data ID Price
BioBioPha
BBP03071 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.081391  H Acceptors 10 
H Donor LogD (pH = 5.5) 1.2275474 
LogD (pH = 7.4) 0.7330084  Log P 1.2387067 
Molar Refractivity 105.482 cm3 Polarizability 40.832233 Å3
Polar Surface Area 166.14 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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