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15485-66-2 molecular structure
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2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one

ChemBase ID: 179843
Molecular Formular: C15H14O5
Molecular Mass: 274.26866
Monoisotopic Mass: 274.08412355
SMILES and InChIs

SMILES:
c1(C(=O)Cc2ccc(cc2)OC)c(cc(cc1O)O)O
Canonical SMILES:
COc1ccc(cc1)CC(=O)c1c(O)cc(cc1O)O
InChI:
InChI=1S/C15H14O5/c1-20-11-4-2-9(3-5-11)6-12(17)15-13(18)7-10(16)8-14(15)19/h2-5,7-8,16,18-19H,6H2,1H3
InChIKey:
KYODHQXYXKDRTF-UHFFFAOYSA-N

Cite this record

CBID:179843 http://www.chembase.cn/molecule-179843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one
Synonyms
D-58
CAS Number
15485-66-2
PubChem SID
164235753
PubChem CID
253300

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 253300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.998837  H Acceptors
H Donor LogD (pH = 5.5) 3.595501 
LogD (pH = 7.4) 3.5000403  Log P 3.596866 
Molar Refractivity 73.5886 cm3 Polarizability 28.012867 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Calcium antagonist expand Show data source
Leukotriene antagonist B4; expand Show data source
Leukotriene antagonist C4 expand Show data source
Prostaglandin antagonist E2 expand Show data source
Tyrosine Kinase inhibitor expand Show data source
Application(s)
Antiallergic expand Show data source
Antiinflammatory expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Uckun F; Malaviya R; Jan S-T; Zhu D-M; Malaviya R Tyrosine kinase inhibitor 2,4,6-trihydroxy-alpha-p-methoxy-phenylacetophenone (compound D-58) is a potent inhibitor of allergic and inflammatory
  • • reactions. 56th Annual Meeting of the American Academy of Allergy, Asthma & Immunology, San Diego, California, USA, 3 - 8 March, 2000. Poster 1061
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PATENTS

PATENTS

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INTERNET

INTERNET

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