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478158-77-9 molecular structure
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5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

ChemBase ID: 306090
Molecular Formular: C25H26O6
Molecular Mass: 422.47034
Monoisotopic Mass: 422.17293855
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1)O)O)CC(C(=C)C)O)O
Canonical SMILES:
CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(cc1)O)O)C
InChI:
InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
InChIKey:
MHYBVRYBSLBMGT-UHFFFAOYSA-N

Cite this record

CBID:306090 http://www.chembase.cn/molecule-306090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
IUPAC Traditional name
5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one
Synonyms
Isoerysenegalensein E
CAS Number
478158-77-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02812
Data Source Data ID Price
BioBioPha
BBP02812 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5474744  H Acceptors
H Donor LogD (pH = 5.5) 5.32404 
LogD (pH = 7.4) 4.4036517  Log P 5.361129 
Molar Refractivity 120.6115 cm3 Polarizability 45.55421 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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