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149732-51-4 molecular structure
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(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

ChemBase ID: 165744
Molecular Formular: C20H18O6
Molecular Mass: 354.35332
Monoisotopic Mass: 354.1103383
SMILES and InChIs

SMILES:
c1(c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c1ccc(c(c1)O)O)O)OC
Canonical SMILES:
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)O)O)ccc1O
InChI:
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+
InChIKey:
FFRFJIZJLZXEJX-YPCIICBESA-N

Cite this record

CBID:165744 http://www.chembase.cn/molecule-165744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
IUPAC Traditional name
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Synonyms
(1E,6E)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
Demethyl Curcumin
CAS Number
149732-51-4
PubChem SID
162259877
PubChem CID
5469426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230865 external link Add to cart
PubChem 5469426 external link
Data Source Data ID Price
TRC
D230865 external link Add to cart Please log in.
Data Source Data ID
PubChem 5469426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.810825  H Acceptors
H Donor LogD (pH = 5.5) 3.9784193 
LogD (pH = 7.4) 3.962026  Log P 3.9786305 
Molar Refractivity 99.3283 cm3 Polarizability 36.96462 Å3
Polar Surface Area 104.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Dark Orange Solid expand Show data source
Melting Point
183-187°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230865 external link
A metabolite of Curcumin (C838500) with potent activity against Trypanosoma and Leishmania species.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Asai, A., et al.: Life Sci., 67, 2785 (2000)
  • • Sharma, R., et al.: Eur. J. Cancer, 41, 1955 (2000)
  • • King, R., et al.: Curr. Drug Metab., 7, 541 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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