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6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
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ChemBase ID:
305490
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Molecular Formular:
C21H18O12
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Molecular Mass:
462.36042
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Monoisotopic Mass:
462.07982602
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SMILES and InChIs
SMILES:
c1(c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC
Canonical SMILES:
COc1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC
InChI:
InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1
InChIKey:
UDWUZPSSUIWBKB-LAPUEANGSA-N
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Cite this record
CBID:305490 http://www.chembase.cn/molecule-305490.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
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IUPAC Traditional name
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6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
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Synonyms
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3,8-Di-O-methylellagic acid 2-O-xyloside
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3-O-Methylducheside A
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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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6.170318
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H Acceptors
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10
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H Donor
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4
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LogD (pH = 5.5)
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-0.4133544
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LogD (pH = 7.4)
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-1.528148
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Log P
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-0.33002263
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Molar Refractivity
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105.7541 cm3
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Polarizability
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42.56191 Å3
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Polar Surface Area
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170.44 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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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent