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30484-88-9 molecular structure
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2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

ChemBase ID: 304102
Molecular Formular: C22H22O12
Molecular Mass: 478.40288
Monoisotopic Mass: 478.11112614
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1cc(c(c(c1)O)OC)O)O)O
Canonical SMILES:
COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
InChI:
InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
InChIKey:
NAQNISJXKDSYJD-DHWIRCOFSA-N

Cite this record

CBID:304102 http://www.chembase.cn/molecule-304102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
IUPAC Traditional name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
Synonyms
Mearnsitrin
CAS Number
30484-88-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00173
Data Source Data ID Price
BioBioPha
BBP00173 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3746934  H Acceptors 12 
H Donor LogD (pH = 5.5) 0.69025695 
LogD (pH = 7.4) -0.38730988  Log P 0.7444034 
Molar Refractivity 114.195 cm3 Polarizability 44.065342 Å3
Polar Surface Area 195.6 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

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