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Entry
CA01016                                                            

Classification
Carotenoid Name
Boscialin;
(-)-Boscialin
IUPAC name (3S,6S)-9-Apo-3,5-dihydroxy-5,6-dihydro-beta-caroten-9-one
Formula
C13H22O3
Molecular Weight 
226.306 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
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, CA01113, CA01114, CA00806
  • InChI
    InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m1/s1
    InChIKey
    CWLKAPCFJXJCEO-SGEPYOGPSA-N
    Canonical SMILES
    O[C@H]1C[C@@H](C)[C@](C(C1)(C)C)(O)/C=C/C(=O)C
    XLogP
    1.079
    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
    Solanum lyratum (Ref.394) - Land plant: Solanaceae: Inedible plant for humans
    Chrysanthemum indicum (Ref.399) - Land plant: chrysanthemum
    References
  • Ref.394 : Yue, Xi-dian; Yao, Fang; Zhang, Lei; Li, Gui-sheng; Dai, Sheng-jun, Zhongguo Zhongyao Zazhi (2014), 39(3), 453-456., "Sesquiterpenoids from Solanum lyratum".
  • Ref.399 : Feng, Ziming; Yang, Yanan; Jiang, Jianshuang; Zhang, Peicheng, Zhongguo Zhongyao Zazhi (2010), 35(24), 3302-3305., "Chemical constituents from flowers of Chrysanthemum indicum".
  • CAS
    129277-03-8
    Links to other DB

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