NP-MRD: Showing NP-Card for ovafolinin D (NP0039043)

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Record Information

Version

1.0

Created at

2021-06-20 21:35:01 UTC

Updated at

2021-06-30 00:12:09 UTC

NP-MRD ID

NP0039043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ovafolinin D

Provided By

JEOL Database JEOL Logo

Description

(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]Tetradeca-1(14),10,12-trien-12-ol belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. ovafolinin D is found in Lyonia ovalifolia. It was first documented in 2010 (Kashima, K., et al.). Based on a literature review very few articles have been published on (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0²,⁶.0⁵,⁹]Tetradeca-1(14),10,12-trien-12-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123353D          

 54 58  0  0  0  0            999 V2000
    4.2042    2.5029   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8113   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.4394   -2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.5809   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    2.0321   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    1.0790   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8776    1.7127    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.1874    1.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4860    0.3325    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118   -1.1231    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9079   -1.4616   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.2633   -1.9438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5160    0.8606   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6100   -1.3089    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.5431    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -2.6964    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -3.8431    2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.0074    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.6003    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.7576    2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.3635    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.6871    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.2776    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.2178    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    3.3921   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.2649   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    5.6087   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    6.1156    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.7843   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.6944   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.3149   -4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.7923   -4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.8548   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5287   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6382    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    2.0456    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.3870   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.7809    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.0835   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -0.4351   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    1.8064   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -3.3605    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -4.8862    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -5.2629    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -5.8394    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.6972    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.6584    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.4682    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.2402    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    3.7483    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    6.0514    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.6056    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    7.1737    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    5.5433   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  2  0  0  0  0
  3 29  2  0  0  0  0
 14 15  2  0  0  0  0
 29 26  1  0  0  0  0
 15 16  1  0  0  0  0
 26 25  2  0  0  0  0
 25  5  1  0  0  0  0
 14 10  1  0  0  0  0
 16 17  1  0  0  0  0
 24  6  1  0  0  0  0
 17 18  1  0  0  0  0
  6 13  1  0  0  0  0
 19 20  1  0  0  0  0
 13  9  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
 29 30  1  0  0  0  0
  6  5  1  6  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 19 21  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  2  0  0  0  0
 26 27  1  0  0  0  0
 21 24  2  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  1  0  0  0  0
 15 42  1  0  0  0  0
 13 41  1  6  0  0  0
  9 37  1  6  0  0  0
 10 38  1  1  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  4 34  1  0  0  0  0
 25 50  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 30 54  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
    4.2042    2.5029   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8113   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.4394   -2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.5809   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    2.0321   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    1.0790   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8776    1.7127    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.1874    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.3325    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118   -1.1231    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9079   -1.4616   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.2633   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    0.8606   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6100   -1.3089    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.5431    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -2.6964    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -3.8431    2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.0074    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.6003    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.7576    2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.3635    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.6871    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.2776    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.2178    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    3.3921   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.2649   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    5.6087   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    6.1156    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.7843   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.6944   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.3149   -4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.7923   -4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.8548   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5287   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6382    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    2.0456    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.3870   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.7809    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.0835   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -0.4351   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    1.8064   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -3.3605    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -4.8862    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -5.2629    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -5.8394    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.6972    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.6584    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.4682    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.2402    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    3.7483    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    6.0514    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.6056    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    7.1737    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    5.5433   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  2  0
  3 29  2  0
 14 15  2  0
 29 26  1  0
 15 16  1  0
 26 25  2  0
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 14 10  1  0
 16 17  1  0
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 17 18  1  0
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 19 20  1  0
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 21 22  1  0
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  8  7  1  0
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  2  1  1  0
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 27 28  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
M  END


  Mrv1652306202123353D          

 54 58  0  0  0  0            999 V2000
    4.2042    2.5029   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8113   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.4394   -2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.5809   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    2.0321   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    1.0790   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8776    1.7127    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.1874    1.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4860    0.3325    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118   -1.1231    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9079   -1.4616   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.2633   -1.9438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5160    0.8606   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6100   -1.3089    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.5431    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -2.6964    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -3.8431    2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.0074    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.6003    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.7576    2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.3635    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.6871    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.2776    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.2178    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    3.3921   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.2649   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    5.6087   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    6.1156    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.7843   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.6944   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.3149   -4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.7923   -4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.8548   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5287   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6382    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    2.0456    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.3870   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.7809    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.0835   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -0.4351   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    1.8064   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -3.3605    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -4.8862    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -5.2629    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -5.8394    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.6972    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.6584    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.4682    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.2402    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    3.7483    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    6.0514    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.6056    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    7.1737    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    5.5433   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  2  0  0  0  0
  3 29  2  0  0  0  0
 14 15  2  0  0  0  0
 29 26  1  0  0  0  0
 15 16  1  0  0  0  0
 26 25  2  0  0  0  0
 25  5  1  0  0  0  0
 14 10  1  0  0  0  0
 16 17  1  0  0  0  0
 24  6  1  0  0  0  0
 17 18  1  0  0  0  0
  6 13  1  0  0  0  0
 19 20  1  0  0  0  0
 13  9  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
 29 30  1  0  0  0  0
  6  5  1  6  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 19 21  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  2  0  0  0  0
 26 27  1  0  0  0  0
 21 24  2  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  1  0  0  0  0
 15 42  1  0  0  0  0
 13 41  1  6  0  0  0
  9 37  1  6  0  0  0
 10 38  1  1  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  4 34  1  0  0  0  0
 25 50  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 30 54  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]12OC([H])([H])[C@]3([H])[C@@]([H])(OC([H])([H])[C@]13[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C21

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O8/c1-25-14-5-10(6-15(26-2)18(14)23)22-13-9-29-20(12(13)8-30-22)11-7-16(27-3)19(24)21(28-4)17(11)22/h5-7,12-13,20,23-24H,8-9H2,1-4H3/t12-,13-,20-,22+/m0/s1

> <INCHI_KEY>
LEUPVRQBQXLAPY-MZDRQSKRSA-N

> <FORMULA>
C22H24O8

> <MOLECULAR_WEIGHT>
416.426

> <EXACT_MASS>
416.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.59331318483571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0^{2,6}.0^{5,9}]tetradeca-1(14),10,12-trien-12-ol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.4986934256666675

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.512385851965755

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.891159675869805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.762317543462005

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
106.67179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0^{2,6}.0^{5,9}]tetradeca-1(14),10,12-trien-12-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
    4.2042    2.5029   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8113   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.4394   -2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.5809   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    2.0321   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    1.0790   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8776    1.7127    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.1874    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.3325    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118   -1.1231    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9079   -1.4616   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.2633   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    0.8606   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6100   -1.3089    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.5431    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -2.6964    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -3.8431    2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.0074    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.6003    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.7576    2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.3635    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.6871    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.2776    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.2178    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    3.3921   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.2649   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    5.6087   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    6.1156    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.7843   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.6944   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.3149   -4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.7923   -4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.8548   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5287   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6382    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    2.0456    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.3870   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.7809    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.0835   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -0.4351   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    1.8064   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -3.3605    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -4.8862    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -5.2629    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -5.8394    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.6972    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.6584    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.4682    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.2402    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    3.7483    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    6.0514    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.6056    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    7.1737    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    5.5433   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  2  0
  3 29  2  0
 14 15  2  0
 29 26  1  0
 15 16  1  0
 26 25  2  0
 25  5  1  0
 14 10  1  0
 16 17  1  0
 24  6  1  0
 17 18  1  0
  6 13  1  0
 19 20  1  0
 13  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  1  0
 14 24  1  0
  3  2  1  0
  9  8  1  0
 29 30  1  0
  6  5  1  6
 13 12  1  0
 11 12  1  0
 10 11  1  0
 19 21  1  0
  6  7  1  0
  8  7  1  0
  5  4  2  0
 26 27  1  0
 21 24  2  0
  2  1  1  0
  4  3  1  0
 27 28  1  0
 15 42  1  0
 13 41  1  6
  9 37  1  6
 10 38  1  1
  8 35  1  0
  8 36  1  0
  4 34  1  0
 25 50  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 30 54  1  0
 12 39  1  0
 12 40  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.204   2.503  -3.985  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.095   1.811  -3.429  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.388   2.439  -2.440  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.519   1.581  -1.753  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.692   2.032  -0.707  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.273   1.079  -0.008  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.878   1.713   1.165  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.211   1.187   1.317  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.486   0.333   0.103  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.012  -1.123   0.136  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.908  -1.462  -1.261  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.474  -0.263  -1.944  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.516   0.861  -0.921  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.610  -1.309   0.683  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.205  -2.543   1.216  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.089  -2.696   1.703  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.618  -3.843   2.241  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.801  -5.007   2.188  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.962  -1.600   1.671  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.234  -1.758   2.169  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.569  -0.364   1.143  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.447   0.687   1.129  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.551   1.278   2.423  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.293  -0.218   0.584  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.757   3.392  -0.354  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.616   4.265  -1.024  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.754   5.609  -0.764  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.046   6.116   0.362  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.420   3.784  -2.072  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.219   4.694  -2.719  0.00  0.00           O+0
HETATM   31  H   UNK     0       3.871   3.315  -4.638  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.755   1.792  -4.609  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.894   2.855  -3.210  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.520   0.529  -2.032  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.288   0.638   2.260  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.889   2.046   1.359  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.529   0.387  -0.230  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.731  -1.781   0.635  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.190  -0.084  -2.753  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.493  -0.435  -2.389  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.854   1.806  -1.362  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.919  -3.361   1.227  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.095  -4.886   2.804  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.541  -5.263   1.155  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.379  -5.839   2.601  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.291  -2.697   2.427  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.154   0.658   3.094  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.566   1.468   2.864  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.059   2.240   2.309  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.122   3.748   0.451  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.036   6.051   0.208  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.348   5.606   1.283  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.304   7.174   0.469  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.052   5.543  -2.265  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   29    2    4                                                  
CONECT    4    5    3   34                                                  
CONECT    5   25    6    4                                                  
CONECT    6   24   13    5    7                                             
CONECT    7    6    8                                                       
CONECT    8    9    7   35   36                                             
CONECT    9   13   10    8   37                                             
CONECT   10   14    9   11   38                                             
CONECT   11   12   10                                                       
CONECT   12   13   11   39   40                                             
CONECT   13    6    9   12   41                                             
CONECT   14   15   10   24                                                  
CONECT   15   14   16   42                                                  
CONECT   16   19   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   43   44   45                                             
CONECT   19   16   20   21                                                  
CONECT   20   19   46                                                       
CONECT   21   22   19   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   47   48   49                                             
CONECT   24    6   14   21                                                  
CONECT   25   26    5   50                                                  
CONECT   26   29   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   51   52   53                                             
CONECT   29    3   26   30                                                  
CONECT   30   29   54                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   30                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

RDKit          3D

54 58  0  0  0  0  0  0  0  0999 V2000
    4.2042    2.5029   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.8113   -3.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.4394   -2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.5809   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    2.0321   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    1.0790   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8776    1.7127    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.1874    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.3325    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118   -1.1231    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9079   -1.4616   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.2633   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    0.8606   -0.9208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6100   -1.3089    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.5431    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -2.6964    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -3.8431    2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -5.0074    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.6003    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.7576    2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.3635    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    0.6871    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.2776    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.2178    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    3.3921   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.2649   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    5.6087   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    6.1156    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.7843   -2.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    4.6944   -2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.3149   -4.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.7923   -4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.8548   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5287   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6382    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    2.0456    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.3870   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.7809    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.0835   -2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -0.4351   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    1.8064   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -3.3605    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -4.8862    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -5.2629    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -5.8394    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.6972    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    0.6584    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.4682    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.2402    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    3.7483    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    6.0514    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    5.6056    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    7.1737    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    5.5433   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  2  0
  3 29  2  0
 14 15  2  0
 29 26  1  0
 15 16  1  0
 26 25  2  0
 25  5  1  0
 14 10  1  0
 16 17  1  0
 24  6  1  0
 17 18  1  0
  6 13  1  0
 19 20  1  0
 13  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  1  0
 14 24  1  0
  3  2  1  0
  9  8  1  0
 29 30  1  0
  6  5  1  6
 13 12  1  0
 11 12  1  0
 10 11  1  0
 19 21  1  0
  6  7  1  0
  8  7  1  0
  5  4  2  0
 26 27  1  0
 21 24  2  0
  2  1  1  0
  4  3  1  0
 27 28  1  0
 15 42  1  0
 13 41  1  6
  9 37  1  6
 10 38  1  1
  8 35  1  0
  8 36  1  0
  4 34  1  0
 25 50  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 30 54  1  0
 12 39  1  0
 12 40  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₈

Average Mass

416.4260 Da

Monoisotopic Mass

416.14712 Da

IUPAC Name

(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0^{2,6}.0^{5,9}]tetradeca-1(14),10,12-trien-12-ol

Traditional Name

(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.0^{2,6}.0^{5,9}]tetradeca-1(14),10,12-trien-12-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]12OC([H])([H])[C@]3([H])[C@@]([H])(OC([H])([H])[C@]13[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C21

InChI Identifier

InChI=1S/C22H24O8/c1-25-14-5-10(6-15(26-2)18(14)23)22-13-9-29-20(12(13)8-30-22)11-7-16(27-3)19(24)21(28-4)17(11)22/h5-7,12-13,20,23-24H,8-9H2,1-4H3/t12-,13-,20-,22+/m0/s1

InChI Key

LEUPVRQBQXLAPY-MZDRQSKRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Lyonia ovalifolia	JEOL database	Kashima, K., et al, Chem. Pharm. Bull. 58, 191 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Tetralin
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
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	2.15	ALOGPS
logP	1.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.89	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.67 m³·mol⁻¹	ChemAxon
Polarizability	42.59 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58838668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46178176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kashima, K., et al. (2010). Kashima, K., et al, Chem. Pharm. Bull. 58, 191 (2010). Chem. Pharm. Bull..

Showing NP-Card for ovafolinin D (NP0039043)

MOL for NP0039043 (ovafolinin D)

3D MOL for NP0039043 (ovafolinin D)

3D SDF for NP0039043 (ovafolinin D)

3D-SDF for NP0039043 (ovafolinin D)

PDB for NP0039043 (ovafolinin D)

3D PDB for NP0039043 (ovafolinin D)

SMILES for NP0039043 (ovafolinin D)

INCHI for NP0039043 (ovafolinin D)

Structure for NP0039043 (ovafolinin D)

3D Structure for NP0039043 (ovafolinin D)