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16805-10-0 molecular structure
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2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

ChemBase ID: 128231
Molecular Formular: C16H12O8
Molecular Mass: 332.26168
Monoisotopic Mass: 332.05321734
SMILES and InChIs

SMILES:
COc1c(cc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
Canonical SMILES:
COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI:
InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
InChIKey:
HKEQVXVLTOSXLQ-UHFFFAOYSA-N

Cite this record

CBID:128231 http://www.chembase.cn/molecule-128231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
IUPAC Traditional name
mearnsetin
Synonyms
Mearnsetin
4'methylmyricetin
Mearnsetin
CAS Number
16805-10-0
PubChem SID
162222540
PubChem CID
10359384
Wikipedia Title
Mearnsetin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP03147 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3808603  H Acceptors
H Donor LogD (pH = 5.5) 1.9451797 
LogD (pH = 7.4) 0.8632544  Log P 1.9986281 
Molar Refractivity 83.3254 cm3 Polarizability 30.974863 Å3
Polar Surface Area 136.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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