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27782-63-4 molecular structure
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5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

ChemBase ID: 129378
Molecular Formular: C18H16O7
Molecular Mass: 344.31544
Monoisotopic Mass: 344.08960285
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1c(c(=O)c2c(c(c(cc2o1)O)OC)O)OC
Canonical SMILES:
COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
InChI:
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
InChIKey:
DWZAJFZEYZIHPO-UHFFFAOYSA-N

Cite this record

CBID:129378 http://www.chembase.cn/molecule-129378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
santin
Synonyms
5,7-Dihydroxy-3,6,4'-trimethoxyflavone
Santin (flavonol)
CAS Number
27782-63-4
PubChem SID
162223672
PubChem CID
5281695
CHEMBL
161957
Chemspider ID
4445012
Wikipedia Title
Santin_(flavonol)

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9669576  H Acceptors
H Donor LogD (pH = 5.5) 2.5464642 
LogD (pH = 7.4) 1.9992245  Log P 2.560915 
Molar Refractivity 90.578 cm3 Polarizability 34.107758 Å3
Polar Surface Area 94.45 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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INTERNET

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