Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00733   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00733                                                            

Classification
Carotenoid Name
Thorexanthin
IUPAC name 3-Methoxy-beta,chi-caroten-4-one
Formula
C41H52O2
Molecular Weight 
576.826 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone (14 in total)
Isomers 
  • Constitutional isomer: CA00568, CA00734
  • InChI
    InChI=1S/C41H52O2/c1-29(18-14-20-31(3)22-25-37-26-24-33(5)34(6)35(37)7)16-12-13-17-30(2)19-15-21-32(4)23-27-38-36(8)40(42)39(43-11)28-41(38,9)10/h12-27,39H,28H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,29-16+,30-17+,31-20+,32-21+
    InChIKey
    OOXBHKYLJNCZTD-HUNZDXDFSA-N
    Canonical SMILES
    COC1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C)\C)/C)/C
    XLogP
    13.790
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.316
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Thorecta horridus (Ref.288) - Sea sponge
    References
  • Ref.288 : Ernesto Fattorusso*, Virginia Lanzotti3, Silvana Magno, and Luciano Mayol, Z. Naturforsch. 47b, 1477- 1479 (1992); received March 28, 1992, "Thorexanthin, a New Carotenoid Pigment from the Caribbean Sponge Thorecta horridus".
  • CAS
    145038-22-8
    Links to other DB
    KNApSAcK: C00022988

       Search other references with Google Scholar