Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00806   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00806                                                            

Classification
Carotenoid Name
Blumenol B;
Dihydrovomifoliol
IUPAC name (6R,9RS)-7,8-dihydro-6,9-dihydroxy-9-apo-epsilonn-caroten-3-one
Formula
C13H22O3
Molecular Weight 
226.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An allelochemical (Ref.469).
  • Number of
    conjugated double bonds 
    2 including one ketone (2 in total)
    Number of
    conjugated multiple bonds 
    2 including one ketone (2 in total)
    Isomers 
  • Constitutional isomer: CA01023, CA01017, CA01016, CA01113, CA01114
  • InChI
    InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10?,13-/m1/s1
    InChIKey
    CWOFGGNDZOPNFG-JLOHTSLTSA-N
    Canonical SMILES
    CC(CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O
    XLogP
    0.528
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.158
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms
    Podocarpus blumei (Ref.186) - Land plant
    Tectona grandis (Ref.469) - Land plant: Teak
    References
  • Ref.186 : M. N. Galbraith and D. H. S. Horn, J. Chem. Soc., Chem. Commun., 1972, 113-114, "Structures of the natural products blumenols A, B, and C".
  • Ref.469 : Francisco A. Macíasa, Rodney Lacreta, Rosa M. Varelaa, Clara Nogueirasb, Jose M.G. Molinillo, Phytochemistry, Volume 69, Issue 15, November 2008, Pages 2708–2715, "Bioactive apocarotenoids from Tectona grandis".
  • CAS
    36151-01-6
    Links to other DB

       Search other references with Google Scholar