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104691-86-3 molecular structure
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5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

ChemBase ID: 306168
Molecular Formular: C20H18O5
Molecular Mass: 338.35392
Monoisotopic Mass: 338.11542368
SMILES and InChIs

SMILES:
c1(cc(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1)O)O)O
Canonical SMILES:
CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O)C
InChI:
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
InChIKey:
YGCCASGFIOIXIN-UHFFFAOYSA-N

Cite this record

CBID:306168 http://www.chembase.cn/molecule-306168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
IUPAC Traditional name
lupiwighteone
Synonyms
Lupiwighteone
CAS Number
104691-86-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02922
Data Source Data ID Price
BioBioPha
BBP02922 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3792367  H Acceptors
H Donor LogD (pH = 5.5) 4.7518563 
LogD (pH = 7.4) 3.6950603  Log P 4.8054395 
Molar Refractivity 95.9257 cm3 Polarizability 36.046574 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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