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117048-59-6 molecular structure
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2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

ChemBase ID: 164948
Molecular Formular: C18H20O5
Molecular Mass: 316.3484
Monoisotopic Mass: 316.13107374
SMILES and InChIs

SMILES:
c1c(c(c(cc1/C=C\c1ccc(c(c1)O)OC)OC)OC)OC
Canonical SMILES:
COc1cc(/C=C\c2ccc(c(c2)O)OC)cc(c1OC)OC
InChI:
InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
InChIKey:
HVXBOLULGPECHP-WAYWQWQTSA-N

Cite this record

CBID:164948 http://www.chembase.cn/molecule-164948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
IUPAC Traditional name
combretastatin A-4
Synonyms
(Z)-2-Methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol, 3,4,5-Trimethoxy-3’-hydroxy-4’-methoxy-(Z)-stilbene
CS-A4
Combretastatin A4
CAS Number
117048-59-6
PubChem SID
162259082
PubChem CID
5351344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C643000 external link Add to cart
PubChem 5351344 external link
Data Source Data ID Price
TRC
C643000 external link Add to cart Please log in.
Data Source Data ID
PubChem 5351344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.8428755  H Acceptors
H Donor LogD (pH = 5.5) 3.3788168 
LogD (pH = 7.4) 3.3772833  Log P 3.3788364 
Molar Refractivity 89.3465 cm3 Polarizability 34.18741 Å3
Polar Surface Area 57.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
114-116°C 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 - C643000 external link
Combretastatin is a small organic molecule found in the bark of the African bush willow tree Combretum caffrum. Combretastatin-A4 Prodrug Induces Mitotic Catastrophe in Chronic Lymphocytic Leukemia Cell Line Independent of Caspase Activation and Poly(ADP-

REFERENCES

REFERENCES

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  • • Hamel, E., and Lin, C.M.: Biochem. Pharmacol., 32, 3863 (1983)
  • • Chaplin, D.J., et al.: Br. J. Cancer, 74, S86, (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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