NP-MRD: Showing NP-Card for Naphthgeranine D (NP0008450)

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Record Information

Version

2.0

Created at

2020-12-09 06:02:15 UTC

Updated at

2021-07-15 17:00:27 UTC

NP-MRD ID

NP0008450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naphthgeranine D

Provided By

NPAtlas

Description

Naphthgeranine D belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Naphthgeranine D is found in Streptomyces. Based on a literature review very few articles have been published on Naphthgeranine D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106103D          

 48 51  0  0  0  0            999 V2000
   -1.6916   -3.0698    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7204    1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0877   -1.0692    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.9766    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.9786    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    0.1438    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.1725   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.2724   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.9600   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.9567   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.7596   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.7713   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    0.5944   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.4308    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.5283    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.2241    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -1.2317    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -2.3147    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.3724    0.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2160    0.9929   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.1840   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.7915   -2.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0498    0.8857   -3.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.7731   -0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7149    0.7014   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.5815    0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4717   -0.6089    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.8786    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1175   -3.8250    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.4293    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -3.0512    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.0067    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -1.0567    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.6339    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.8546   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.4763   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365    0.4506   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -2.3497    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.0423    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.2870   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9985   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.7669   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    1.2289   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.5551    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.1752   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -1.3429   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.0358    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4720   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28  2  1  0  0  0  0
 17  5  1  0  0  0  0
 28 19  1  0  0  0  0
 16  9  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 19 39  1  1  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  1  0  0  0
 25 45  1  0  0  0  0
 26 46  1  6  0  0  0
 27 47  1  0  0  0  0
 28 48  1  6  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.6916   -3.0698    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7204    1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0877   -1.0692    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.9766    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.9786    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    0.1438    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.1725   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.2724   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.9600   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.9567   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.7596   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.7713   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    0.5944   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.4308    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.5283    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.2241    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -1.2317    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -2.3147    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.3724    0.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2160    0.9929   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.1840   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.7915   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.8857   -3.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.7731   -0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7149    0.7014   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.5815    0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4717   -0.6089    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.8786    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1175   -3.8250    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.4293    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -3.0512    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.0067    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -1.0567    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.6339    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.8546   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.4763   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365    0.4506   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -2.3497    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.0423    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.2870   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9985   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.7669   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    1.2289   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.5551    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.1752   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -1.3429   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.0358    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4720   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 17  5  1  0
 28 19  1  0
 16  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 19 39  1  1
 20 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  6
M  END


  Mrv1652306242106103D          

 48 51  0  0  0  0            999 V2000
   -1.6916   -3.0698    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7204    1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0877   -1.0692    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.9766    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.9786    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    0.1438    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.1725   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.2724   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.9600   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.9567   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.7596   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.7713   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    0.5944   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.4308    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.5283    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.2241    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -1.2317    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -2.3147    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.3724    0.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2160    0.9929   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.1840   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.7915   -2.4860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0498    0.8857   -3.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.7731   -0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7149    0.7014   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.5815    0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4717   -0.6089    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.8786    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1175   -3.8250    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7583   -1.6339    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.8546   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.4763   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365    0.4506   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -2.3497    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.0423    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.2870   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9985   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.7669   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    1.2289   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.5551    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.1752   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -1.3429   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.0358    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4720   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28  2  1  0  0  0  0
 17  5  1  0  0  0  0
 28 19  1  0  0  0  0
 16  9  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 38  1  0  0  0  0
 19 39  1  1  0  0  0
 20 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  1  0  0  0
 25 45  1  0  0  0  0
 26 46  1  6  0  0  0
 27 47  1  0  0  0  0
 28 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0008450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(C(=O)C2=C1[H])[C@@]1([H])C([H])=C(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])C(O3)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-20(2)14-9(3-7(6-21)15(24)18(14)27)13-16(25)10-4-8(22)5-11(23)12(10)17(26)19(13)28-20/h3-5,9,14-15,18,21-24,27H,6H2,1-2H3/t9-,14-,15-,18-/m1/s1

> <INCHI_KEY>
VXMGWBBELIEFKJ-OQNGNDRUSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92092351916883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,4aR,12bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-4,4a,5,7,12,12b-hexahydro-3H-6-oxatetraphene-7,12-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
-0.3909911589999996

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.244970300055865

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.590793821032199

> <JCHEM_PKA_STRONGEST_BASIC>
-2.76303699185464

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
99.51860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,12bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydro-6-oxatetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.6916   -3.0698    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7204    1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0877   -1.0692    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.9766    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.9786    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    0.1438    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.1725   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.2724   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.9600   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.9567   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.7596   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.7713   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    0.5944   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.4308    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.5283    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.2241    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -1.2317    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -2.3147    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.3724    0.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2160    0.9929   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.1840   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.7915   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.8857   -3.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.7731   -0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7149    0.7014   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.5815    0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4717   -0.6089    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.8786    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1175   -3.8250    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.4293    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -3.0512    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.0067    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -1.0567    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.6339    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.8546   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.4763   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365    0.4506   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -2.3497    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.0423    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.2870   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9985   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.7669   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    1.2289   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.5551    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.1752   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -1.3429   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.0358    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4720   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 17  5  1  0
 28 19  1  0
 16  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 19 39  1  1
 20 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.692  -3.070   1.478  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.015  -1.720   1.380  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.088  -1.069   2.725  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.357  -1.977   1.098  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.175  -0.979   0.581  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.682   0.144   0.111  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.564   1.173  -0.422  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.138   2.272  -0.884  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.012   0.960  -0.438  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.819   1.957  -0.951  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.177   1.760  -0.967  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.985   2.771  -1.487  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.678   0.594  -0.480  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.881  -0.431   0.045  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.506  -1.528   0.493  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.534  -0.224   0.057  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.632  -1.232   0.582  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.050  -2.315   1.039  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.762   0.372   0.115  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.216   0.993  -1.166  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.540   1.184  -1.274  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.151   1.792  -2.486  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.050   0.886  -3.052  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.397   0.773  -0.159  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.715   0.701  -0.604  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.035  -0.582   0.406  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.472  -0.609   1.730  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.562  -0.879   0.274  0.00  0.00           C+0
HETATM   29  H   UNK     0      -1.117  -3.825   0.867  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.609  -3.429   2.524  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.739  -3.051   1.118  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.408  -0.007   2.684  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.092  -1.057   3.244  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.758  -1.634   3.433  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.391   2.855  -1.323  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.314   3.476  -0.834  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.737   0.451  -0.497  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.198  -2.350   0.888  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.979   1.042   0.979  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.613   1.287  -1.984  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.389   1.999  -3.276  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.631   2.767  -2.271  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.251   1.229  -3.962  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.372   1.555   0.642  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.874  -0.175  -1.042  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.625  -1.343  -0.144  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.250  -0.036   1.888  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.427  -1.472  -0.677  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4   28                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   36                                                       
CONECT   13   11   14   37                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   38                                                       
CONECT   16   14   17    9                                                  
CONECT   17   16   18    5                                                  
CONECT   18   17                                                            
CONECT   19    6   20   28   39                                             
CONECT   20   19   21   40                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   41   42                                             
CONECT   23   22   43                                                       
CONECT   24   21   25   26   44                                             
CONECT   25   24   45                                                       
CONECT   26   24   27   28   46                                             
CONECT   27   26   47                                                       
CONECT   28   26    2   19   48                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
   -1.6916   -3.0698    1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.7204    1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0877   -1.0692    2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.9766    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.9786    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    0.1438    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.1725   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.2724   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.9600   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.9567   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.7596   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.7713   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    0.5944   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.4308    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.5283    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.2241    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -1.2317    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -2.3147    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.3724    0.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2160    0.9929   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    1.1840   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    1.7915   -2.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    0.8857   -3.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.7731   -0.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7149    0.7014   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.5815    0.4060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4717   -0.6089    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.8786    0.2739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1175   -3.8250    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090   -3.4293    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -3.0512    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.0067    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -1.0567    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.6339    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.8546   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.4763   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365    0.4506   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -2.3497    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    1.0423    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.2870   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.9985   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.7669   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    1.2289   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.5551    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.1752   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -1.3429   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.0358    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.4720   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 17  5  1  0
 28 19  1  0
 16  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 19 39  1  1
 20 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  1
 25 45  1  0
 26 46  1  6
 27 47  1  0
 28 48  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₈

Average Mass

388.3720 Da

Monoisotopic Mass

388.11582 Da

IUPAC Name

(3R,4R,4aR,12bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-4,4a,5,7,12,12b-hexahydro-3H-6-oxatetraphene-7,12-dione

Traditional Name

(3R,4R,4aR,12bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydro-6-oxatetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C3C=C(CO)[C@@H](O)[C@H](O)[C@H]13)C(=O)C1=C(C(O)=CC(O)=C1)C2=O

InChI Identifier

InChI=1S/C20H20O8/c1-20(2)14-9(3-7(6-21)15(24)18(14)27)13-16(25)10-4-8(22)5-11(23)12(10)17(26)19(13)28-20/h3-5,9,14-15,18,21-24,27H,6H2,1-2H3/t9?,14-,15-,18-/m1/s1

InChI Key

VXMGWBBELIEFKJ-OQNGNDRUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces	NPAtlas	1938608

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. T 3556	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Vinylogous ester
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	1.73	ALOGPS
logP	-0.39	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.52 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028486

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017157

Chemspider ID

170530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Naphthgeranine D (NP0008450)

MOL for NP0008450 (Naphthgeranine D)

3D MOL for NP0008450 (Naphthgeranine D)

3D SDF for NP0008450 (Naphthgeranine D)

3D-SDF for NP0008450 (Naphthgeranine D)

PDB for NP0008450 (Naphthgeranine D)

3D PDB for NP0008450 (Naphthgeranine D)

SMILES for NP0008450 (Naphthgeranine D)

INCHI for NP0008450 (Naphthgeranine D)

Structure for NP0008450 (Naphthgeranine D)

3D Structure for NP0008450 (Naphthgeranine D)