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2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
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ChemBase ID:
305917
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Molecular Formular:
C30H34O6
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Molecular Mass:
490.58736
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Monoisotopic Mass:
490.23553881
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SMILES and InChIs
SMILES:
c1(cc(c2c(c1)oc(c(c2=O)CC=C(C)C)c1ccc(c(c1O)C/C=C(/CCC=C(C)C)\C)O)O)O
Canonical SMILES:
C/C(=C\Cc1c(O)ccc(c1O)c1oc2cc(O)cc(c2c(=O)c1CC=C(C)C)O)/CCC=C(C)C
InChI:
InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-12-21-24(32)14-13-22(28(21)34)30-23(11-9-18(3)4)29(35)27-25(33)15-20(31)16-26(27)36-30/h7,9-10,13-16,31-34H,6,8,11-12H2,1-5H3/b19-10+
InChIKey:
GLWAWFMOTOFEGT-VXLYETTFSA-N
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Cite this record
CBID:305917 http://www.chembase.cn/molecule-305917.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
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IUPAC Traditional name
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2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one
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Synonyms
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3'-Geranyl-3-prenyl-2',4',5,7-tetrahydroxyflavone
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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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6.5336013
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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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7.363747
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LogD (pH = 7.4)
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6.347112
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Log P
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7.402101
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Molar Refractivity
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146.4989 cm3
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Polarizability
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54.58206 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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8
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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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Yellow powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent