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68321-11-9 molecular structure
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2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

ChemBase ID: 126832
Molecular Formular: C21H20O11
Molecular Mass: 448.3769
Monoisotopic Mass: 448.10056146
SMILES and InChIs

SMILES:
c1cc(c(cc1c1cc(=O)c2c(cc(cc2o1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Canonical SMILES:
OCC1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2
InChIKey:
PEFNSGRTCBGNAN-UHFFFAOYSA-N

Cite this record

CBID:126832 http://www.chembase.cn/molecule-126832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
IUPAC Traditional name
cynaroside
Synonyms
Glucoluteolin
Luteoloside
Cinaroside
7-Glucoluteolin
7-Glucosylluteolin
Luteolin 7-glucoside
Luteolin-7-glucoside
Luteolin 7-O-glucoside
Luteolin-7-O-glucoside
Cynaroside
CAS Number
68321-11-9
PubChem SID
162221159
PubChem CID
5280637
5291488
Wikipedia Title
Cynaroside

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.29739  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.13436884 
LogD (pH = 7.4) 0.0822144  Log P 0.13505572 
Molar Refractivity 107.0392 cm3 Polarizability 41.507587 Å3
Polar Surface Area 186.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow amorphous powder expand Show data source
Melting Point
266–268 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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