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Entry
CA01082                                                            

Classification
Carotenoid Name
Crocusatin H
IUPAC name (3S,7R)-9-Apo-3,7-dihydroxy-7,8-dihydro-beta-caroten-9-carboxylic acid
Formula
C12H20O4
Molecular Weight 
228.28 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Strong tyrosinase inhibitory activity. (Ref.485).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
    InChI
    InChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1
    InChIKey
    FSOYBCXXCQPHMB-IUCAKERBSA-N
    Canonical SMILES
    O[C@H]1CC(=C(C(C1)(C)C)[C@H](CC(=O)O)O)C
    XLogP
    0.037
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    0
    Complexity of molecule
    0.167
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    77.760 Å2
    Source organisms
    Crocus sativus (Ref.485) - Land plant: saffron crocus
    References
  • Ref.485 : Li CY, Wu TS, Journal of Natural Products [2002, 65(10):1452-1456], DOI: 10.1021/np020188v, "Constituents of the stigmas of Crocus sativus and their tyrosinase inhibitory activity.".
  • CAS

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