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5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
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ChemBase ID:
306061
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Molecular Formular:
C25H26O6
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Molecular Mass:
422.47034
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Monoisotopic Mass:
422.17293855
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SMILES and InChIs
SMILES:
c1(c(c(c2c(c1)occ(c2=O)c1ccc(c(c1)CC(C(=C)C)O)O)O)CC=C(C)C)O
Canonical SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c(c1)CC(C(=C)C)O)O)C
InChI:
InChI=1S/C25H26O6/c1-13(2)5-7-17-21(28)11-22-23(24(17)29)25(30)18(12-31-22)15-6-8-19(26)16(9-15)10-20(27)14(3)4/h5-6,8-9,11-12,20,26-29H,3,7,10H2,1-2,4H3
InChIKey:
VTPPCNLZUDSZGM-UHFFFAOYSA-N
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Cite this record
CBID:306061 http://www.chembase.cn/molecule-306061.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
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IUPAC Traditional name
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5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)chromen-4-one
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Synonyms
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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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6.361519
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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5.305414
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LogD (pH = 7.4)
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4.2151074
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Log P
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5.361129
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Molar Refractivity
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120.6115 cm3
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Polarizability
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45.55342 Å3
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Polar Surface Area
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107.22 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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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