NP-MRD: Showing NP-Card for formosterol A (NP0041410)

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Record Information

Version

2.0

Created at

2021-06-20 23:19:37 UTC

Updated at

2021-06-30 00:15:54 UTC

NP-MRD ID

NP0041410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

formosterol A

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,5S,11S,13S,14R,15S,16R)-5,11,13,16-tetrahydroxy-14-[(1S)-1-[(2S,3R)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-7,9-dien-17-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. formosterol A is found in Gibellula formosana. formosterol A was first documented in 2012 (Asai, T., et al.). Based on a literature review very few articles have been published on (1R,2R,5S,11S,13S,14R,15S,16R)-5,11,13,16-tetrahydroxy-14-[(1S)-1-[(2S,3R)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-7,9-dien-17-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101193D          

 77 81  0  0  0  0            999 V2000
   -1.7464    2.8164   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.2021   -1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0166    3.0274   -2.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3410    2.8721   -2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.1784   -2.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8065    4.6029   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9621    5.5586   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    5.2456   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0328    5.5893   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.3289   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    6.4685   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.6829   -1.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    0.1112   -2.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8457    0.4343   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.3932   -2.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0710   -1.6241   -0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -1.6210    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -2.9736   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.9887    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -5.2849    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -5.4945    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -6.8496    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4596   -7.2788   -0.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1480   -8.4859   -0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -6.1960   -1.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3572    0.1598    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0300    5.0832    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0140    5.9707   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    4.7137    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    4.7642   -2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    3.3416   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3977   -1.6825   -2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9380   -3.8833    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -6.0876    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -6.8255    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -7.6241    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -7.4887   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -8.3048    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -6.0655   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -6.5201   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -4.1252   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2511   -4.6867    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -3.4463    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -3.1107    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -3.4270   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.2582    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0258    0.9334    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3570   -0.6456    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 16  1  0  0  0  0
  3  5  1  0  0  0  0
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  6  8  1  0  0  0  0
 21 20  2  0  0  0  0
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  8 10  1  0  0  0  0
 19 18  2  0  0  0  0
 32 33  1  0  0  0  0
 21 27  1  0  0  0  0
 16 15  1  0  0  0  0
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 27 26  1  0  0  0  0
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 25 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 34 32  1  0  0  0  0
 34 35  1  1  0  0  0
 12  2  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  6  0  0  0
 24 64  1  0  0  0  0
 20 60  1  0  0  0  0
 29 72  1  6  0  0  0
 32 73  1  1  0  0  0
 28 69  1  0  0  0  0
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 19 59  1  0  0  0  0
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 12 53  1  6  0  0  0
 13 54  1  6  0  0  0
  2 39  1  1  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 40  1  6  0  0  0
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  9 46  1  0  0  0  0
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 33 74  1  0  0  0  0
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 11 52  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7464    2.8164   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.2021   -1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0166    3.0274   -2.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3410    2.8721   -2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.1784   -2.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8065    4.6029   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9621    5.5586   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    5.2456   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0328    5.5893   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.3289   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    6.4685   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.6829   -1.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    0.1112   -2.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8457    0.4343   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.3932   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.6241   -0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -1.6210    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -2.9736   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.9887    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -5.2849    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -5.4945    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -6.8496    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -7.2788   -0.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9546   -3.1882   -1.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6331   -1.6455   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8067   -0.3734   -0.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.1598    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9045   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    2.4436    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.6191   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    2.3120   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    3.0584   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    4.9748   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    3.7192   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4825    5.8524    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3977   -1.6825   -2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.9266   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.8823   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -3.8833    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -6.0876    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -6.8255    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -7.6241    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -7.4887   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -8.3048    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -6.0655   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -6.5201   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -4.1252   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -5.0248   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -4.6867    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -3.4463    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -3.1107    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -3.4270   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.2582    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.0237   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    0.9334    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.5776    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.6456    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1
 16 17  1  1
 18 16  1  0
  3  5  1  0
 27 29  1  0
  5  6  1  0
 34 16  1  0
  6  8  1  0
 21 20  2  0
  8  9  1  0
 20 19  1  0
  8 10  1  0
 19 18  2  0
 32 33  1  0
 21 27  1  0
 16 15  1  0
 15 13  1  0
 12 34  1  0
 12 13  1  0
 29 18  1  0
 29 30  1  0
 21 22  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 22  1  0
 23 24  1  0
 34 32  1  0
 34 35  1  1
 12  2  1  0
 30 31  2  0
 32 30  1  0
 13 14  1  0
  2  1  1  0
  3  4  1  0
  5  4  1  0
  6  7  1  0
  2  3  1  0
  8 11  1  6
 24 64  1  0
 20 60  1  0
 29 72  1  6
 32 73  1  1
 28 69  1  0
 28 70  1  0
 28 71  1  0
 19 59  1  0
 15 56  1  0
 15 57  1  0
 12 53  1  6
 13 54  1  6
  2 39  1  1
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 40  1  6
 17 58  1  0
  5 41  1  6
  6 42  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 33 74  1  0
 26 67  1  0
 26 68  1  0
 25 65  1  0
 25 66  1  0
 23 63  1  6
 22 61  1  0
 22 62  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 14 55  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 52  1  0
M  END


  Mrv1652306212101193D          

 77 81  0  0  0  0            999 V2000
   -1.7464    2.8164   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.2021   -1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0166    3.0274   -2.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3410    2.8721   -2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.1784   -2.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8065    4.6029   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9621    5.5586   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    5.2456   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0328    5.5893   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.3289   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    6.4685   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.6829   -1.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    0.1112   -2.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8457    0.4343   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.3932   -2.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0710   -1.6241   -0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -1.6210    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -2.9736   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.9887    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -5.2849    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -5.4945    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -6.8496    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4596   -7.2788   -0.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1480   -8.4859   -0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -6.1960   -1.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7769   -4.8759   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8353   -4.3530   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6808   -3.8710    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -3.1882   -1.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6988   -1.8588   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -1.6455   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -0.8066   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1762    0.3093   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -0.3734   -0.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.1598    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9045   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    2.4436    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.6191   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    2.3120   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    3.0584   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    4.9748   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    3.7192   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    6.4654   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    5.0832    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    5.8524    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    6.3892    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    5.9707   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    4.7137    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    4.7642   -2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    3.3416   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    4.2101   -3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    6.8449   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.5973   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.4451   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    1.3425   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -1.6825   -2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.9266   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.8823   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -3.8833    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -6.0876    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -6.8255    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -7.6241    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -7.4887   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -8.3048    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -6.0655   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -6.5201   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -4.1252   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -5.0248   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -4.6867    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -3.4463    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -3.1107    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -3.4270   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.2582    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.0237   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    0.9334    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.5776    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.6456    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
  3  5  1  0  0  0  0
 27 29  1  0  0  0  0
  5  6  1  0  0  0  0
 34 16  1  0  0  0  0
  6  8  1  0  0  0  0
 21 20  2  0  0  0  0
  8  9  1  0  0  0  0
 20 19  1  0  0  0  0
  8 10  1  0  0  0  0
 19 18  2  0  0  0  0
 32 33  1  0  0  0  0
 21 27  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 13  1  0  0  0  0
 29 18  1  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 34 32  1  0  0  0  0
 34 35  1  1  0  0  0
 12  2  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  6  0  0  0
 24 64  1  0  0  0  0
 20 60  1  0  0  0  0
 29 72  1  6  0  0  0
 32 73  1  1  0  0  0
 28 69  1  0  0  0  0
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 28 71  1  0  0  0  0
 19 59  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 12 53  1  6  0  0  0
 13 54  1  6  0  0  0
  2 39  1  1  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 40  1  6  0  0  0
 17 58  1  0  0  0  0
  5 41  1  6  0  0  0
  6 42  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 33 74  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 23 63  1  6  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 14 55  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 11 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])C3=C([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C(=O)[C@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O7/c1-13(22-23(35-22)14(2)25(3,4)33)19-18(30)12-28(34)17-8-7-15-11-16(29)9-10-26(15,5)20(17)21(31)24(32)27(19,28)6/h7-8,13-14,16,18-20,22-24,29-30,32-34H,9-12H2,1-6H3/t13-,14-,16-,18-,19-,20+,22-,23+,24-,26-,27-,28-/m0/s1

> <INCHI_KEY>
UXJXQMSUPUZVDE-SHDYPPFUSA-N

> <FORMULA>
C28H42O7

> <MOLECULAR_WEIGHT>
490.637

> <EXACT_MASS>
490.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.92056780119475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,11S,13S,14R,15S,16R)-5,11,13,16-tetrahydroxy-14-[(1S)-1-[(2S,3R)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-17-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.397399474

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.441392524000257

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.780551649805535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3675276069515512

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
132.04779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,11S,13S,14R,15S,16R)-5,11,13,16-tetrahydroxy-14-[(1S)-1-[(2S,3R)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7464    2.8164   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.2021   -1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0166    3.0274   -2.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3410    2.8721   -2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.1784   -2.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8065    4.6029   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9621    5.5586   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    5.2456   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0328    5.5893   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.3289   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    6.4685   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.6829   -1.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    0.1112   -2.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8457    0.4343   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.3932   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.6241   -0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -1.6210    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -2.9736   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.9887    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -5.2849    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -5.4945    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -6.8496    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -7.2788   -0.8859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1480   -8.4859   -0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -6.1960   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -4.8759   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -4.3530   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6808   -3.8710    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -3.1882   -1.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6988   -1.8588   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -1.6455   -1.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -0.8066   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1762    0.3093   -0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -0.3734   -0.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.1598    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9045   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    2.4436    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.6191   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    2.3120   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744    3.0584   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    4.9748   -2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    3.7192   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    6.4654   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    5.0832    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    5.8524    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    6.3892    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    5.9707   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    4.7137    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    4.7642   -2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    3.3416   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    4.2101   -3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    6.8449   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.5973   -2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.4451   -3.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    1.3425   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -1.6825   -2.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.9266   -2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -0.8823   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -3.8833    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -6.0876    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -6.8255    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8258   -7.6241    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -7.4887   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -8.3048    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -6.0655   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -6.5201   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -4.1252   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -5.0248   -2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -4.6867    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -3.4463    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -3.1107    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -3.4270   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.2582    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.0237   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    0.9334    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.5776    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.6456    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1
 16 17  1  1
 18 16  1  0
  3  5  1  0
 27 29  1  0
  5  6  1  0
 34 16  1  0
  6  8  1  0
 21 20  2  0
  8  9  1  0
 20 19  1  0
  8 10  1  0
 19 18  2  0
 32 33  1  0
 21 27  1  0
 16 15  1  0
 15 13  1  0
 12 34  1  0
 12 13  1  0
 29 18  1  0
 29 30  1  0
 21 22  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 22  1  0
 23 24  1  0
 34 32  1  0
 34 35  1  1
 12  2  1  0
 30 31  2  0
 32 30  1  0
 13 14  1  0
  2  1  1  0
  3  4  1  0
  5  4  1  0
  6  7  1  0
  2  3  1  0
  8 11  1  6
 24 64  1  0
 20 60  1  0
 29 72  1  6
 32 73  1  1
 28 69  1  0
 28 70  1  0
 28 71  1  0
 19 59  1  0
 15 56  1  0
 15 57  1  0
 12 53  1  6
 13 54  1  6
  2 39  1  1
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 40  1  6
 17 58  1  0
  5 41  1  6
  6 42  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 33 74  1  0
 26 67  1  0
 26 68  1  0
 25 65  1  0
 25 66  1  0
 23 63  1  6
 22 61  1  0
 22 62  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 14 55  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 52  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      -1.746   2.816  -0.490  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.434   2.202  -1.002  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.017   3.027  -2.207  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.341   2.872  -2.629  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.994   4.178  -2.151  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.807   4.603  -0.942  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.962   5.559  -0.088  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.172   5.246  -1.365  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.033   5.589  -0.139  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.987   4.329  -2.289  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.917   6.468  -2.067  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.591   0.683  -1.361  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.611   0.111  -2.144  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.846   0.434  -1.507  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.413  -1.393  -2.079  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.071  -1.624  -0.598  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.313  -1.621   0.121  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.601  -2.974  -0.383  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.040  -3.989   0.300  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.659  -5.285   0.400  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.949  -5.495   0.084  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.583  -6.850   0.291  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.460  -7.279  -0.886  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.148  -8.486  -0.566  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.475  -6.196  -1.240  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.777  -4.876  -1.559  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.835  -4.353  -0.434  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.681  -3.871   0.770  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.955  -3.188  -1.043  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.699  -1.859  -1.075  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.633  -1.646  -1.853  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.295  -0.807  -0.041  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.176   0.309  -0.117  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.807  -0.373  -0.179  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.357   0.160   1.202  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.672   3.905  -0.406  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.024   2.444   0.496  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.570   2.619  -1.186  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.323   2.312  -0.221  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.774   3.058  -2.982  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.875   4.975  -2.878  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.033   3.719  -0.332  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.695   6.465  -0.641  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.030   5.083   0.225  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.482   5.852   0.828  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.585   6.389   0.460  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.014   5.971  -0.446  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.192   4.714   0.499  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.970   4.764  -2.502  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.141   3.342  -1.842  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.504   4.210  -3.264  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.774   6.845  -2.334  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.450   0.597  -2.044  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.643   0.445  -3.186  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.063   1.343  -1.808  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.398  -1.683  -2.755  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.325  -1.927  -2.370  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.848  -0.882  -0.244  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.938  -3.883   0.765  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.037  -6.088   0.789  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.187  -6.825   1.208  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.826  -7.624   0.468  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.828  -7.489  -1.757  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.745  -8.305   0.180  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.195  -6.066  -0.423  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.070  -6.520  -2.103  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.541  -4.125  -1.793  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.200  -5.025  -2.482  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.251  -4.687   1.228  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.049  -3.446   1.558  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.412  -3.111   0.475  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.729  -3.427  -2.092  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.470  -1.258   0.942  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.948   0.024  -0.648  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.026   0.933   1.586  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.654   0.578   1.174  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.357  -0.646   1.946  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   12    1    3   39                                             
CONECT    3    5    4    2   40                                             
CONECT    4    3    5                                                       
CONECT    5    3    6    4   41                                             
CONECT    6    5    8    7   42                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   10   11                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   49   50   51                                             
CONECT   11    8   52                                                       
CONECT   12   34   13    2   53                                             
CONECT   13   15   12   14   54                                             
CONECT   14   13   55                                                       
CONECT   15   16   13   56   57                                             
CONECT   16   17   18   34   15                                             
CONECT   17   16   58                                                       
CONECT   18   16   19   29                                                  
CONECT   19   20   18   59                                                  
CONECT   20   21   19   60                                                  
CONECT   21   20   27   22                                                  
CONECT   22   21   23   61   62                                             
CONECT   23   25   22   24   63                                             
CONECT   24   23   64                                                       
CONECT   25   26   23   65   66                                             
CONECT   26   27   25   67   68                                             
CONECT   27   28   29   21   26                                             
CONECT   28   27   69   70   71                                             
CONECT   29   27   18   30   72                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   33   34   30   73                                             
CONECT   33   32   74                                                       
CONECT   34   16   12   32   35                                             
CONECT   35   34   75   76   77                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -1.7464    2.8164   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.2021   -1.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0166    3.0274   -2.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3410    2.8721   -2.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    4.1784   -2.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8065    4.6029   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9621    5.5586   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    5.2456   -1.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0328    5.5893   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    4.3289   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    6.4685   -2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910    0.6829   -1.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    0.1112   -2.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8457    0.4343   -1.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.3932   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.6241   -0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125   -1.6210    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -2.9736   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -3.9887    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -5.2849    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -5.4945    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -6.8496    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1870   -6.8255    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7449   -8.3048    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -6.0655   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -6.5201   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -4.1252   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2511   -4.6867    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -3.4463    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -3.1107    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3570   -0.6456    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₇

Average Mass

490.6370 Da

Monoisotopic Mass

490.29305 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])C3=C([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C(=O)[C@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@]1([H])[C@]([H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O7/c1-13(22-23(35-22)14(2)25(3,4)33)19-18(30)12-28(34)17-8-7-15-11-16(29)9-10-26(15,5)20(17)21(31)24(32)27(19,28)6/h7-8,13-14,16,18-20,22-24,29-30,32-34H,9-12H2,1-6H3/t13-,14-,16-,18-,19-,20+,22-,23+,24-,26-,27-,28-/m0/s1

InChI Key

UXJXQMSUPUZVDE-SHDYPPFUSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gibellula formosana	JEOL database	Asai, T., et al, Tetrahedron 68, 5817 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-hydroxy-delta-5-steroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
12-hydroxysteroid
3-beta-hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
14-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Delta-7-steroid
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Polyol
Oxacycle
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.74	ALOGPS
logP	0.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.05 m³·mol⁻¹	ChemAxon
Polarizability	53.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

78437588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102452708

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asai, T., et al. (2012). Asai, T., et al, Tetrahedron 68, 5817 (2012). Tetrahedron.

Showing NP-Card for formosterol A (NP0041410)

MOL for NP0041410 (formosterol A)

3D MOL for NP0041410 (formosterol A)

3D SDF for NP0041410 (formosterol A)

3D-SDF for NP0041410 (formosterol A)

PDB for NP0041410 (formosterol A)

3D PDB for NP0041410 (formosterol A)

SMILES for NP0041410 (formosterol A)

INCHI for NP0041410 (formosterol A)

Structure for NP0041410 (formosterol A)

3D Structure for NP0041410 (formosterol A)