NP-MRD: Showing NP-Card for sydoxanthone A (NP0042385)

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Record Information

Version

2.0

Created at

2021-06-21 00:03:48 UTC

Updated at

2021-06-30 00:17:26 UTC

NP-MRD ID

NP0042385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sydoxanthone A

Provided By

JEOL Database JEOL Logo

Description

Methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulfanyl)-9-oxo-9H-xanthene-1-carboxylate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. sydoxanthone A is found in Aspergillus sydowii. sydoxanthone A was first documented in 2013 (Song, X.-Q.., et al.). Based on a literature review very few articles have been published on methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulfanyl)-9-oxo-9H-xanthene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102033D          

 43 45  0  0  0  0            999 V2000
   -6.0969   -3.3835   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -2.5979   -2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3279   -2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -4.5354   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -2.4061   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.2257   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -3.0203   -5.8144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -4.5670   -5.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.3452   -4.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6707   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.8633   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -0.1510   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2947   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.4490    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.3669    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.1882    2.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9418    2.5209    2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    3.3742    3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    4.7388    3.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0819    3.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.4608    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.2010    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.9892    2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.1196    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.8834   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -2.6109   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -1.7297   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -2.7102   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -4.0985   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -3.9014   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -4.3608   -6.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -5.1185   -5.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -5.1926   -6.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.1740   -6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.0091   -4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.1002   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.1797    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.7712    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    5.1275    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    5.4132    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    4.6923    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.5332    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.4549    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 24 25  1  0  0  0  0
  5  3  1  0  0  0  0
 15 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 22 24  2  0  0  0  0
 27 25  1  0  0  0  0
  7  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25 26  2  0  0  0  0
 11 27  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 27  5  2  0  0  0  0
 16 17  1  0  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
  5  6  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 18 20  2  0  0  0  0
 14 36  1  0  0  0  0
 21 42  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 23 43  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.0969   -3.3835   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -2.5979   -2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3279   -2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -4.5354   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -2.4061   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.2257   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -3.0203   -5.8144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -4.5670   -5.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.3452   -4.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6707   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.8633   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -0.1510   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2947   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.4490    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.3669    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.1882    2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    2.5209    2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    3.3742    3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    4.7388    3.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0819    3.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.4608    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.2010    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.9892    2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.1196    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.8834   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -2.6109   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -1.7297   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -2.7102   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -4.0985   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -3.9014   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -4.3608   -6.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -5.1185   -5.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -5.1926   -6.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.1740   -6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.0091   -4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.1002   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.1797    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.7712    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    5.1275    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    5.4132    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    4.6923    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.5332    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.4549    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0
 14 15  1  0
  9 10  1  0
 10 11  2  0
 24 25  1  0
  5  3  1  0
 15 21  2  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 21 22  1  0
  6  7  1  0
 22 24  2  0
 27 25  1  0
  7  8  1  0
 24 13  1  0
 25 26  2  0
 11 27  1  0
 22 23  1  0
 11 12  1  0
 15 16  1  0
 27  5  2  0
 16 17  1  0
 13 14  2  0
 17 18  1  0
  5  6  1  0
 18 19  1  0
 12 13  1  0
 18 20  2  0
 14 36  1  0
 21 42  1  0
  9 34  1  0
 10 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 23 43  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv1652306212102033D          

 43 45  0  0  0  0            999 V2000
   -6.0969   -3.3835   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -2.5979   -2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3279   -2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -4.5354   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -2.4061   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.2257   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -3.0203   -5.8144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -4.5670   -5.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.3452   -4.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6707   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.8633   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -0.1510   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2947   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.4490    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.3669    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.1882    2.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9418    2.5209    2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    3.3742    3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    4.7388    3.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0819    3.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.4608    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.2010    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.9892    2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.1196    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.8834   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -2.6109   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -1.7297   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -2.7102   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -4.0985   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -3.9014   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -4.3608   -6.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -5.1185   -5.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -5.1926   -6.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.1740   -6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.0091   -4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.1002   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.1797    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.7712    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    5.1275    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    5.4132    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    4.6923    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.5332    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.4549    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 24 25  1  0  0  0  0
  5  3  1  0  0  0  0
 15 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 22 24  2  0  0  0  0
 27 25  1  0  0  0  0
  7  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25 26  2  0  0  0  0
 11 27  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 27  5  2  0  0  0  0
 16 17  1  0  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
  5  6  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 18 20  2  0  0  0  0
 14 36  1  0  0  0  0
 21 42  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 23 43  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)OC([H])([H])[H])C(SC([H])([H])[H])=C([H])C([H])=C3OC2=C([H])C(=C1[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O7S/c1-9(20)25-8-10-6-11(21)15-13(7-10)26-12-4-5-14(27-3)17(19(23)24-2)16(12)18(15)22/h4-7,21H,8H2,1-3H3

> <INCHI_KEY>
DBQIOTGUIIRQEU-UHFFFAOYSA-N

> <FORMULA>
C19H16O7S

> <MOLECULAR_WEIGHT>
388.39

> <EXACT_MASS>
388.061674029

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.243485551199285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulfanyl)-9-oxo-9H-xanthene-1-carboxylate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.6115446439999994

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223036698779927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7671346939293184

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
99.54879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulfanyl)-9-oxoxanthene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.0969   -3.3835   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -2.5979   -2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3279   -2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -4.5354   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -2.4061   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.2257   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -3.0203   -5.8144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -4.5670   -5.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.3452   -4.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6707   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.8633   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -0.1510   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2947   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.4490    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.3669    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.1882    2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    2.5209    2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    3.3742    3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    4.7388    3.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0819    3.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.4608    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.2010    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.9892    2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.1196    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.8834   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -2.6109   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -1.7297   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -2.7102   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -4.0985   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -3.9014   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -4.3608   -6.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -5.1185   -5.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -5.1926   -6.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.1740   -6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.0091   -4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.1002   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.1797    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.7712    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    5.1275    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    5.4132    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    4.6923    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.5332    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.4549    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0
 14 15  1  0
  9 10  1  0
 10 11  2  0
 24 25  1  0
  5  3  1  0
 15 21  2  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 21 22  1  0
  6  7  1  0
 22 24  2  0
 27 25  1  0
  7  8  1  0
 24 13  1  0
 25 26  2  0
 11 27  1  0
 22 23  1  0
 11 12  1  0
 15 16  1  0
 27  5  2  0
 16 17  1  0
 13 14  2  0
 17 18  1  0
  5  6  1  0
 18 19  1  0
 12 13  1  0
 18 20  2  0
 14 36  1  0
 21 42  1  0
  9 34  1  0
 10 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 23 43  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.097  -3.384  -1.964  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.007  -2.598  -2.443  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.898  -3.328  -2.709  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.750  -4.535  -2.637  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.853  -2.406  -3.169  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.659  -2.226  -4.552  0.00  0.00           C+0
HETATM    7  S   UNK     0      -3.650  -3.020  -5.814  0.00  0.00           S+0
HETATM    8  C   UNK     0      -2.717  -4.567  -5.977  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.660  -1.345  -4.988  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.859  -0.671  -4.068  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.048  -0.863  -2.698  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.202  -0.151  -1.884  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.327  -0.295  -0.527  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.559   0.449   0.259  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.514   0.367   1.660  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.455   1.188   2.502  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.942   2.521   2.554  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.716   3.374   3.274  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.099   4.739   3.292  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.766   3.082   3.828  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.444  -0.461   2.261  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.325  -1.201   1.475  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.225  -1.989   2.139  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.266  -1.120   0.080  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.182  -1.883  -0.779  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.017  -2.611  -0.256  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.043  -1.730  -2.241  0.00  0.00           C+0
HETATM   28  H   UNK     0      -6.931  -2.710  -1.748  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.418  -4.098  -2.728  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.822  -3.901  -1.039  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.690  -4.361  -6.291  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.702  -5.119  -5.035  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.193  -5.193  -6.737  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.500  -1.174  -6.052  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.087   0.009  -4.422  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.286   1.100  -0.223  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.455   1.180   2.050  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.524   0.771   3.515  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.030   5.128   2.272  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.727   5.413   3.881  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.110   4.692   3.753  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.514  -0.533   3.345  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.773  -2.455   1.466  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    3   27    6                                                  
CONECT    6    9    7    5                                                  
CONECT    7    6    8                                                       
CONECT    8    7   31   32   33                                             
CONECT    9    6   10   34                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   27   12                                                  
CONECT   12   11   13                                                       
CONECT   13   24   14   12                                                  
CONECT   14   15   13   36                                                  
CONECT   15   14   21   16                                                  
CONECT   16   15   17   37   38                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   39   40   41                                             
CONECT   20   18                                                            
CONECT   21   15   22   42                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   43                                                       
CONECT   24   25   22   13                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   11    5                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

RDKit          3D

43 45  0  0  0  0  0  0  0  0999 V2000
   -6.0969   -3.3835   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -2.5979   -2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -3.3279   -2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -4.5354   -2.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -2.4061   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.2257   -4.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -3.0203   -5.8144 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -4.5670   -5.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -1.3452   -4.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6707   -4.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.8633   -2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -0.1510   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.2947   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.4490    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.3669    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    1.1882    2.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    2.5209    2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    3.3742    3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    4.7388    3.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0819    3.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.4608    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -1.2010    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.9892    2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.1196    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.8834   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -2.6109   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -1.7297   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310   -2.7102   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -4.0985   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -3.9014   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -4.3608   -6.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -5.1185   -5.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -5.1926   -6.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.1740   -6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.0091   -4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.1002   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.1797    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.7712    3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    5.1275    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    5.4132    3.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    4.6923    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.5332    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -2.4549    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  9  2  0
 14 15  1  0
  9 10  1  0
 10 11  2  0
 24 25  1  0
  5  3  1  0
 15 21  2  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 21 22  1  0
  6  7  1  0
 22 24  2  0
 27 25  1  0
  7  8  1  0
 24 13  1  0
 25 26  2  0
 11 27  1  0
 22 23  1  0
 11 12  1  0
 15 16  1  0
 27  5  2  0
 16 17  1  0
 13 14  2  0
 17 18  1  0
  5  6  1  0
 18 19  1  0
 12 13  1  0
 18 20  2  0
 14 36  1  0
 21 42  1  0
  9 34  1  0
 10 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 23 43  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulfanyl)-9-oxo-9H-xanthene-1-carboxylic acid	Generator
Methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulphanyl)-9-oxo-9H-xanthene-1-carboxylate	Generator
Methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulphanyl)-9-oxo-9H-xanthene-1-carboxylic acid	Generator

Chemical Formula

C₁₉H₁₆O₇S

Average Mass

388.3900 Da

Monoisotopic Mass

388.06167 Da

IUPAC Name

methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulfanyl)-9-oxo-9H-xanthene-1-carboxylate

Traditional Name

methyl 6-[(acetyloxy)methyl]-8-hydroxy-2-(methylsulfanyl)-9-oxoxanthene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C3=C(C(=O)OC([H])([H])[H])C(SC([H])([H])[H])=C([H])C([H])=C3OC2=C([H])C(=C1[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C19H16O7S/c1-9(20)25-8-10-6-11(21)15-13(7-10)26-12-4-5-14(27-3)17(19(23)24-2)16(12)18(15)22/h4-7,21H,8H2,1-3H3

InChI Key

DBQIOTGUIIRQEU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sydowii	JEOL database	Song, X.-Q.., et al, Phytochem. Lett. 6, 318 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
O-sulfanylbenzoic acid or derivatives
Aryl thioether
Thiophenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkylarylthioether
Pyran
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous thioester
Methyl ester
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Sulfenyl compound
Thioether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	3.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.55 m³·mol⁻¹	ChemAxon
Polarizability	39.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102442672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Song, X.-Q.., et al. (2013). Song, X.-Q.., et al, Phytochem. Lett. 6, 318 (2013). Phytochem..

Showing NP-Card for sydoxanthone A (NP0042385)

MOL for NP0042385 (sydoxanthone A)

3D MOL for NP0042385 (sydoxanthone A)

3D SDF for NP0042385 (sydoxanthone A)

3D-SDF for NP0042385 (sydoxanthone A)

PDB for NP0042385 (sydoxanthone A)

3D PDB for NP0042385 (sydoxanthone A)

SMILES for NP0042385 (sydoxanthone A)

INCHI for NP0042385 (sydoxanthone A)

Structure for NP0042385 (sydoxanthone A)

3D Structure for NP0042385 (sydoxanthone A)