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Entry
CA01067                                                            

Classification
Carotenoid Name
Tectoionols B;
3β-hydroxy-7,8-dihydro-β-ionone
IUPAC name (2R,9S)-9-Apo-7,8-dihydro-beta-caroten-2,9-diol
Formula
C13H24O2
Molecular Weight 
212.322 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An allelochemical (Ref.469).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
  • Constitutional isomer: CA01070, CA01119, CA01176
  • InChI
    InChI=1S/C13H24O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h10,12,14-15H,5-8H2,1-4H3/t10-,12+/m0/s1
    InChIKey
    PCHNRWMSYBNCRR-CMPLNLGQSA-N
    Canonical SMILES
    C[C@@H](CCC1=C(C)CC[C@H](C1(C)C)O)O
    XLogP
    1.159
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.154
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Tectona grandis (Ref.469) - Land plant: Teak
    References
  • 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

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