NP-MRD: Showing NP-Card for perviridisinol A (NP0043277)

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Record Information

Version

2.0

Created at

2021-06-21 00:43:52 UTC

Updated at

2021-06-30 00:18:52 UTC

NP-MRD ID

NP0043277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perviridisinol A

Provided By

JEOL Database JEOL Logo

Description

Perviridisinol A belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. perviridisinol A is found in Aglaia perviridis. perviridisinol A was first documented in 2013 (Pan, L., et al.). Based on a literature review very few articles have been published on Perviridisinol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 81 85  0  0  0  0            999 V2000
    6.2172   -2.1656   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3895   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -4.5380   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -3.3925   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -4.5528   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -5.6983   -4.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -4.2615   -5.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -5.2550   -6.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -4.2675   -4.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2856   -5.5978   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.0360   -3.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2672   -1.6897   -3.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6436   -0.6563   -2.9308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6681   -1.3207   -1.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0848   -1.0522   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.8148   -0.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3334    2.4539    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.8002    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    2.4771    4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.2239    4.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    0.9816    5.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -2.0536    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.1260    5.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 31  1  0  0  0  0
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 23 20  1  0  0  0  0
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 14 13  1  0  0  0  0
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  4  2  2  3  0  0  0
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 29 16  1  0  0  0  0
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M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    6.2172   -2.1656   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3895   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -4.5380   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2131   -4.2615   -5.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -5.2550   -6.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -4.2675   -4.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3739   -3.0360   -3.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5770    2.8002    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0086   -2.0536    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.1260    5.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -3.0548    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.6729    3.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.9414    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.3772    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.8282    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -3.8529    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -4.6595   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -3.8881   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -2.4931   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -4.1453   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.9121   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  1  0
 23 20  1  0
 11  9  1  0
 20 19  1  0
  9  7  1  0
 27 26  1  1
  9 10  1  0
 27 19  1  0
  7  5  1  0
 11 32  1  0
  5  6  2  0
 14 13  1  0
  5  4  1  0
 25 23  1  0
  4  2  2  3
 32 14  1  0
  2  1  1  0
 27 29  1  0
  2  3  1  0
 19 18  1  0
  7  8  1  0
 18 17  1  0
 11 47  1  1
 17 16  1  0
 14 15  1  1
 29 16  1  0
 19 60  1  1
 20 21  1  6
 13 12  1  0
 20 22  1  0
 12 11  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 29 28  1  6
 29 30  1  0
 16 55  1  6
 16 14  1  0
 32 33  1  6
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 25 69  1  0
 25 70  1  0
 23 67  1  1
 26 71  1  0
 26 72  1  0
 18 58  1  0
 18 59  1  0
 17 56  1  0
 17 57  1  0
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
  9 43  1  6
  7 41  1  6
 10 44  1  0
 10 45  1  0
 10 46  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  8 42  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 24 68  1  0
 28 73  1  0
 28 74  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1652306212102433D          

 81 85  0  0  0  0            999 V2000
    6.2172   -2.1656   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3895   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -4.5380   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -3.3925   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -4.5528   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -5.6983   -4.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -4.2615   -5.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -5.2550   -6.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -4.2675   -4.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2856   -5.5978   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.0360   -3.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2672   -1.6897   -3.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6436   -0.6563   -2.9308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6681   -1.3207   -1.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0848   -1.0522   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.8148   -0.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2167    0.6204   -0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3665    1.0614    0.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3273    0.2773    2.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4321    0.6719    3.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8623    0.4133    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    2.1840    3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -0.1280    4.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1986    0.0717    5.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.6351    4.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751   -1.9676    3.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -1.2447    1.9348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.9522    0.9647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6989   -1.7985    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715   -3.0576    0.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541   -3.6749   -0.6674 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3912   -2.8220   -1.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0669   -3.0971   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.7845   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.3569   -3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837   -2.4085   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -4.9759   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -5.3299   -2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -4.1852   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -2.5063   -5.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -3.3121   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -6.0656   -5.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -4.2291   -4.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -5.6466   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -6.4551   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.7410   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -3.1107   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -1.7780   -4.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.3564   -4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.4344   -3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    0.2931   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.0220   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -1.5027   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.4117    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -0.7720   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    1.3018   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    0.7123    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    2.1328    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    0.9320    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.5458    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.9661    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.7388    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -0.6447    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.4539    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.8002    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    2.4771    4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.2239    4.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    0.9816    5.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -2.0536    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.1260    5.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -3.0548    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.6729    3.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.9414    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.3772    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.8282    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -3.8529    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -4.6595   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -3.8881   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -2.4931   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -4.1453   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.9121   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 23 20  1  0  0  0  0
 11  9  1  0  0  0  0
 20 19  1  0  0  0  0
  9  7  1  0  0  0  0
 27 26  1  1  0  0  0
  9 10  1  0  0  0  0
 27 19  1  0  0  0  0
  7  5  1  0  0  0  0
 11 32  1  0  0  0  0
  5  6  2  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
 25 23  1  0  0  0  0
  4  2  2  3  0  0  0
 32 14  1  0  0  0  0
  2  1  1  0  0  0  0
 27 29  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  1  0  0  0  0
 11 47  1  1  0  0  0
 17 16  1  0  0  0  0
 14 15  1  1  0  0  0
 29 16  1  0  0  0  0
 19 60  1  1  0  0  0
 20 21  1  6  0  0  0
 13 12  1  0  0  0  0
 20 22  1  0  0  0  0
 12 11  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 16 55  1  6  0  0  0
 16 14  1  0  0  0  0
 32 33  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 23 67  1  1  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
  9 43  1  6  0  0  0
  7 41  1  6  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  4 40  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  8 42  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 24 68  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(2)16-21(31)25(33)19(3)20-10-12-28(7)23-9-8-22-26(4,5)24(32)11-13-29(22)17-30(23,29)15-14-27(20,28)6/h16,19-20,22-25,32-33H,8-15,17H2,1-7H3/t19-,20+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
VBULICPMWLGKQS-SCWKFBCUSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.57949947307737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S)-5-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-en-4-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.935077609666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.166771719593811

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351078563084556

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.06649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S)-5-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-en-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    6.2172   -2.1656   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3895   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -4.5380   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -3.3925   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -4.5528   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -5.6983   -4.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -4.2615   -5.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -5.2550   -6.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -4.2675   -4.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2856   -5.5978   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.0360   -3.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2672   -1.6897   -3.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.6563   -2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.3207   -1.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0848   -1.0522   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.8148   -0.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2167    0.6204   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.0614    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    0.2773    2.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3392    2.1840    3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -0.1280    4.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0404   -1.6351    4.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.9676    3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -1.2447    1.9348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.9522    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.7985    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715   -3.0576    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0669   -3.0971   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6150   -4.9759   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5930   -4.1852   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -2.5063   -5.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -3.3121   -5.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -6.0656   -5.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -4.2291   -4.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -5.6466   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -6.4551   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.7410   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -3.1107   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -1.7780   -4.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.3564   -4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.4344   -3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    0.2931   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.0220   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -1.5027   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.4117    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -0.7720   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    1.3018   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    0.7123    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    2.1328    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    0.9320    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.5458    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.9661    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.7388    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -0.6447    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.4539    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.8002    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    2.4771    4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.2239    4.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    0.9816    5.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -2.0536    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.1260    5.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -3.0548    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.6729    3.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.9414    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.3772    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.8282    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -3.8529    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -4.6595   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -3.8881   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -2.4931   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -4.1453   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.9121   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  1  0
 23 20  1  0
 11  9  1  0
 20 19  1  0
  9  7  1  0
 27 26  1  1
  9 10  1  0
 27 19  1  0
  7  5  1  0
 11 32  1  0
  5  6  2  0
 14 13  1  0
  5  4  1  0
 25 23  1  0
  4  2  2  3
 32 14  1  0
  2  1  1  0
 27 29  1  0
  2  3  1  0
 19 18  1  0
  7  8  1  0
 18 17  1  0
 11 47  1  1
 17 16  1  0
 14 15  1  1
 29 16  1  0
 19 60  1  1
 20 21  1  6
 13 12  1  0
 20 22  1  0
 12 11  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 29 28  1  6
 29 30  1  0
 16 55  1  6
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 32 33  1  6
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 25 69  1  0
 25 70  1  0
 23 67  1  1
 26 71  1  0
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 18 58  1  0
 18 59  1  0
 17 56  1  0
 17 57  1  0
 31 77  1  0
 31 78  1  0
 30 75  1  0
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  9 43  1  6
  7 41  1  6
 10 44  1  0
 10 45  1  0
 10 46  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  8 42  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 24 68  1  0
 28 73  1  0
 28 74  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.217  -2.166  -3.126  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.391  -3.389  -3.417  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.628  -4.538  -2.474  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.516  -3.393  -4.441  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.666  -4.553  -4.829  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.117  -5.698  -4.861  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.213  -4.261  -5.237  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.805  -5.255  -6.189  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.209  -4.268  -4.050  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.286  -5.598  -3.284  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.374  -3.036  -3.113  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.267  -1.690  -3.882  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.644  -0.656  -2.931  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.668  -1.321  -1.542  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.085  -1.052  -0.943  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.436  -0.815  -0.576  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.217   0.620  -0.081  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.367   1.061   0.822  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.327   0.277   2.142  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.432   0.672   3.187  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.862   0.413   2.667  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.339   2.184   3.508  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.165  -0.128   4.502  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.199   0.072   5.467  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.040  -1.635   4.279  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.975  -1.968   3.243  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.256  -1.245   1.935  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.166  -1.952   0.965  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.699  -1.799   0.592  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.172  -3.058   0.658  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.654  -3.675  -0.667  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.391  -2.822  -1.914  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.067  -3.097  -2.389  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.991  -1.785  -2.124  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.027  -1.357  -3.839  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.284  -2.409  -3.175  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.615  -4.976  -2.655  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.880  -5.330  -2.556  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.593  -4.185  -1.437  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.372  -2.506  -5.051  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.182  -3.312  -5.779  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.309  -6.066  -5.968  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.209  -4.229  -4.503  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.179  -5.647  -2.654  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.305  -6.455  -3.965  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.412  -5.741  -2.646  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.384  -3.111  -2.697  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.642  -1.778  -4.778  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.259  -1.356  -4.206  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.381  -0.434  -3.251  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.189   0.293  -2.965  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.303   0.022  -0.925  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.893  -1.503  -1.524  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.188  -1.412   0.082  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.365  -0.772  -1.161  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.152   1.302  -0.937  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.720   0.712   0.480  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.249   2.133   1.014  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.320   0.932   0.299  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.364   0.546   2.606  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.061   0.966   1.743  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.614   0.739   3.396  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.049  -0.645   2.468  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.333   2.454   3.849  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.577   2.800   2.635  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.045   2.477   4.293  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.230   0.224   4.958  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.126   0.982   5.799  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.009  -2.054   3.978  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.797  -2.126   5.230  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.955  -3.055   3.119  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.015  -1.673   3.612  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.535  -2.941   1.220  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.911  -1.377   0.425  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.048  -2.828   1.277  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.355  -3.853   1.200  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.184  -4.660  -0.771  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.727  -3.888  -0.571  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.347  -2.493  -3.257  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.201  -4.145  -2.674  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.810  -2.912  -1.610  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    7    6    4                                                  
CONECT    6    5                                                            
CONECT    7    9    5    8   41                                             
CONECT    8    7   42                                                       
CONECT    9   11    7   10   43                                             
CONECT   10    9   44   45   46                                             
CONECT   11    9   32   47   12                                             
CONECT   12   13   11   48   49                                             
CONECT   13   14   12   50   51                                             
CONECT   14   13   32   15   16                                             
CONECT   15   14   52   53   54                                             
CONECT   16   17   29   55   14                                             
CONECT   17   18   16   56   57                                             
CONECT   18   19   17   58   59                                             
CONECT   19   20   27   18   60                                             
CONECT   20   23   19   21   22                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   64   65   66                                             
CONECT   23   20   25   24   67                                             
CONECT   24   23   68                                                       
CONECT   25   23   26   69   70                                             
CONECT   26   27   25   71   72                                             
CONECT   27   26   19   29   28                                             
CONECT   28   27   29   73   74                                             
CONECT   29   27   16   28   30                                             
CONECT   30   31   29   75   76                                             
CONECT   31   32   30   77   78                                             
CONECT   32   31   11   14   33                                             
CONECT   33   32   79   80   81                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    6.2172   -2.1656   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3895   -3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -4.5380   -2.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -3.3925   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658   -4.5528   -4.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -5.6983   -4.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -4.2615   -5.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8051   -5.2550   -6.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -4.2675   -4.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2856   -5.5978   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.0360   -3.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2672   -1.6897   -3.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.6563   -2.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -1.3207   -1.5422 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0848   -1.0522   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -0.8148   -0.5757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2167    0.6204   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.0614    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    0.2773    2.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4321    0.6719    3.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8623    0.4133    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    2.1840    3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -0.1280    4.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1986    0.0717    5.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.6351    4.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.9676    3.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -1.2447    1.9348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1658   -1.9522    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.7985    0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715   -3.0576    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -3.6749   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -2.8220   -1.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0669   -3.0971   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.7845   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -1.3569   -3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837   -2.4085   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5930   -4.1852   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -2.5063   -5.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3048   -6.4551   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -5.7410   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -3.1107   -2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -1.7780   -4.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.3564   -4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.4344   -3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    0.2931   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.0220   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -1.5027   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.4117    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -0.7720   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7201    0.7123    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    2.1328    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    0.9320    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    0.5458    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    0.9661    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135    0.7388    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -0.6447    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.4539    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    2.8002    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    2.4771    4.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.2239    4.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    0.9816    5.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -2.0536    3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -2.1260    5.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550   -3.0548    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.6729    3.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -2.9414    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.3772    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -2.8282    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -3.8529    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -4.6595   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -3.8881   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -2.4931   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -4.1453   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.9121   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
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  5  6  2  0
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  5  4  1  0
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  4  2  2  3
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 33 81  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(5S,6S)-5-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-en-4-one

Traditional Name

(5S,6S)-5-hydroxy-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylhept-2-en-4-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-18(2)16-21(31)25(33)19(3)20-10-12-28(7)23-9-8-22-26(4,5)24(32)11-13-29(22)17-30(23,29)15-14-27(20,28)6/h16,19-20,22-25,32-33H,8-15,17H2,1-7H3/t19-,20+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1

InChI Key

VBULICPMWLGKQS-SCWKFBCUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aglaia perviridis	JEOL database	Pan, L., et al, J. Nat. Prod. 76, 394 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
22-hydroxysteroid
Bile acid, alcohol, or derivatives
Hydroxysteroid
3-hydroxysteroid
3-beta-hydroxysteroid
Oxosteroid
Acyloin
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.63	ALOGPS
logP	5.94	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.07 m³·mol⁻¹	ChemAxon
Polarizability	54.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

29416826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71658234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pan, L., et al. (2013). Pan, L., et al, J. Nat. Prod. 76, 394 (2013). J. Nat. Prod..

Showing NP-Card for perviridisinol A (NP0043277)

MOL for NP0043277 (perviridisinol A)

3D MOL for NP0043277 (perviridisinol A)

3D SDF for NP0043277 (perviridisinol A)

3D-SDF for NP0043277 (perviridisinol A)

PDB for NP0043277 (perviridisinol A)

3D PDB for NP0043277 (perviridisinol A)

SMILES for NP0043277 (perviridisinol A)

INCHI for NP0043277 (perviridisinol A)

Structure for NP0043277 (perviridisinol A)

3D Structure for NP0043277 (perviridisinol A)