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94805-83-1 molecular structure
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3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one

ChemBase ID: 305727
Molecular Formular: C20H18O6
Molecular Mass: 354.35332
Monoisotopic Mass: 354.1103383
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O)c1cc(c(cc1)O)CC=C(C)C)O)O
Canonical SMILES:
CC(=CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O)C
InChI:
InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
InChIKey:
PGCKDCPTJAQQSQ-UHFFFAOYSA-N

Cite this record

CBID:305727 http://www.chembase.cn/molecule-305727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one
IUPAC Traditional name
isolicoflavonol
Synonyms
Isolicoflavonol
CAS Number
94805-83-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02313
Data Source Data ID Price
BioBioPha
BBP02313 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3792596  H Acceptors
H Donor LogD (pH = 5.5) 4.134753 
LogD (pH = 7.4) 3.023177  Log P 4.1884317 
Molar Refractivity 99.1241 cm3 Polarizability 36.676563 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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