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548-19-6 molecular structure
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8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

ChemBase ID: 306143
Molecular Formular: C32H22O10
Molecular Mass: 566.51108
Monoisotopic Mass: 566.1212969
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)c1c(cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)O)O)O
Canonical SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O
InChI:
InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3
InChIKey:
HUOOMAOYXQFIDQ-UHFFFAOYSA-N

Cite this record

CBID:306143 http://www.chembase.cn/molecule-306143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Synonyms
Isoginkgetin
CAS Number
548-19-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02885
Data Source Data ID Price
BioBioPha
BBP02885 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0893054  H Acceptors 10 
H Donor LogD (pH = 5.5) 5.275276 
LogD (pH = 7.4) 3.2592916  Log P 5.379146 
Molar Refractivity 153.8706 cm3 Polarizability 58.62843 Å3
Polar Surface Area 151.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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

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