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246870-75-7 molecular structure
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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

ChemBase ID: 306061
Molecular Formular: C25H26O6
Molecular Mass: 422.47034
Monoisotopic Mass: 422.17293855
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

Cite this record

CBID:306061 http://www.chembase.cn/molecule-306061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
Derrisisoflavone B
CAS Number
246870-75-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02772
Data Source Data ID Price
BioBioPha
BBP02772 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.361519  H Acceptors
H Donor LogD (pH = 5.5) 5.305414 
LogD (pH = 7.4) 4.2151074  Log P 5.361129 
Molar Refractivity 120.6115 cm3 Polarizability 45.55342 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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