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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 67979-25-3
• PubChem SID: 162255029
• PubChem CID: 155011

CALCULATED PROPERTIES

• Acid pKa: 7.7884917
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8538752
• LogD (pH = 7.4): 2.6977928
• Log P: 2.8560889
• Molar Refractivity: 85.0613 cm^3
• Polarizability: 32.014584 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A794640

A compound found in herbal remedies, believed to have an effect on blood platelet aggregation and lower blood lipid count

REFERENCES

• 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)