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519-96-0 molecular structure
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2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one

ChemBase ID: 128830
Molecular Formular: C16H12O8
Molecular Mass: 332.26168
Monoisotopic Mass: 332.05321734
SMILES and InChIs

SMILES:
COc1c(cc2c(c1O)c(=O)c(c(o2)c1cc(c(cc1)O)O)O)O
Canonical SMILES:
COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O
InChI:
InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3
InChIKey:
JMIFIYIEXODVTO-UHFFFAOYSA-N

Cite this record

CBID:128830 http://www.chembase.cn/molecule-128830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one
IUPAC Traditional name
patuletin
Synonyms
6-Methoxyquercetin
Quercetagetin 6-methyl ether
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone
Patuletin
CAS Number
519-96-0
PubChem SID
162223134
PubChem CID
5281678
CHEMBL
465155
Wikipedia Title
Patuletin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9472156  H Acceptors
H Donor LogD (pH = 5.5) 1.9834946 
LogD (pH = 7.4) 1.3923264  Log P 1.9986281 
Molar Refractivity 83.3254 cm3 Polarizability 30.975847 Å3
Polar Surface Area 136.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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