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67979-25-3 molecular structure
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1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 160894
Molecular Formular: C17H14O7
Molecular Mass: 330.28886
Monoisotopic Mass: 330.07395279
SMILES and InChIs

SMILES:
c1(c(cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C)O)OC
Canonical SMILES:
COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(c(c1)O)OC
InChI:
InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
InChIKey:
RNXZPKOEJUFJON-UHFFFAOYSA-N

Cite this record

CBID:160894 http://www.chembase.cn/molecule-160894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
aurantio-obtusin
Synonyms
1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione
Aurantioobtusin
CAS Number
67979-25-3
PubChem SID
162255029
PubChem CID
155011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A794640 external link Add to cart
PubChem 155011 external link
Data Source Data ID Price
TRC
A794640 external link Add to cart Please log in.
Data Source Data ID
PubChem 155011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7884917  H Acceptors
H Donor LogD (pH = 5.5) 2.8538752 
LogD (pH = 7.4) 2.6977928  Log P 2.8560889 
Molar Refractivity 85.0613 cm3 Polarizability 32.014584 Å3
Polar Surface Area 113.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A794640 external link
A compound found in herbal remedies, believed to have an effect on blood platelet aggregation and lower blood lipid count

REFERENCES

REFERENCES

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  • • Jang, D., et al.: Biol. Pharm. Bull., 30, 2207 (2007)
  • • Hur, J., et al.: J. Microbiol., Biotechnol., 17, 1894 (2007)
  • • Koyama, J., et al.: Bioorg. Med. Chem. Lett., 18, 4106 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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