NP-MRD: Showing NP-Card for peregrinumin A (NP0038068)

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Record Information

Version

2.0

Created at

2021-06-20 20:51:11 UTC

Updated at

2021-06-30 00:10:39 UTC

NP-MRD ID

NP0038068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

peregrinumin A

Provided By

JEOL Database JEOL Logo

Description

peregrinumin A is found in Dracocephalum peregrinum. peregrinumin A was first documented in 2009 (Fu, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122513D          

 84 88  0  0  0  0            999 V2000
   -7.7231    2.8576   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    3.4191   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6964   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    1.4561   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.8227   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.4179    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.7642    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.5126    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.1229    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.2954    2.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -0.2759    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.7624    2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0387    3.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.0593    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.3617    2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    2.1355    2.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.3397    1.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0746    1.0902    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.2168   -0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7219   -0.1945   -1.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4780   -0.8984   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2130   -1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1012   -1.6310   -3.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0493   -1.6363   -5.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.4146   -3.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2954   -1.7342   -3.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -2.5997   -1.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1609   -3.6062   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -3.1957   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -4.3079   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -2.0802   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7296   -3.7825    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -4.4086    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    2.0609   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2660    2.2878   -2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    3.4276   -0.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7075    4.1893   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.3010    1.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4579    4.6128    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    1.8701    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.0406    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.5817    1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    2.6681    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1895    1.9069   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0181   -0.3166    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7097    1.6903   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0525   -0.5813   -3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -2.6581   -5.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9030   -1.0861   -5.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -3.4089   -3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -1.6297   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6622   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -5.0913   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -3.9205    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.7093    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -4.1423   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.7516    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -4.2040    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -4.3814    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5945    1.5768   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    1.4894   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.0151   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7278    2.8992    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6054    4.2668    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 22 33  1  0  0  0  0
  6  5  2  0  0  0  0
 33 28  1  0  0  0  0
  5  4  1  0  0  0  0
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  4  3  2  0  0  0  0
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  3 48  1  0  0  0  0
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  2  1  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -7.7231    2.8576   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    3.4191   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6964   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    1.4561   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.8227   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.4179    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.7642    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.5126    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.1229    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.2954    2.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -0.2759    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1300   -1.1783   -5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9012   -1.6622   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -5.0913   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -3.9205    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.7093    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -4.1423   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.7516    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -4.2040    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -4.3814    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5945    1.5768   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    1.4894   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.0151   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015    4.1724   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    2.9350    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    5.1603    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    2.8992    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    3.1626    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    4.2668    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 22 33  1  0
  6  5  2  0
 33 28  1  0
  5  4  1  0
 28 26  1  0
  4  3  2  0
 26 24  1  0
  3 48  1  0
 24 23  1  0
 48 47  2  0
 47  6  1  0
 23 22  1  0
  3  2  1  0
 15 14  2  0
 12 11  2  0
 33 34  1  0
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 44 15  1  0
 15 16  1  0
 12 14  1  0
 26 27  1  0
 28 29  1  0
 45 11  1  0
 17 42  1  0
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 38 19  1  0
 19 18  1  0
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 11  9  1  0
  9  8  1  0
  8  7  2  0
  7 46  1  0
 18 17  1  0
  9 10  2  0
 12 13  1  0
 38 39  1  0
  2  1  1  0
 40 41  1  0
 34 35  1  0
 42 43  1  0
 35 36  1  0
 35 37  2  0
 20 21  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 24 25  1  0
 22 21  1  0
 19 20  1  0
 17 16  1  0
 22 61  1  6
 26 66  1  6
 27 67  1  0
 28 68  1  1
 33 72  1  6
 25 63  1  0
 25 64  1  0
 25 65  1  0
 24 62  1  1
 17 57  1  6
 38 76  1  1
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 42 80  1  1
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 20 59  1  0
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 14 56  1  0
  8 54  1  0
 13 55  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END


  Mrv1652306202122513D          

 84 88  0  0  0  0            999 V2000
   -7.7231    2.8576   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    3.4191   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6964   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    1.4561   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.8227   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.4179    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.7642    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.5126    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.1229    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.2954    2.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -0.2759    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.7624    2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0387    3.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.0593    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.3617    2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    2.1355    2.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.3397    1.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0746    1.0902    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.2168   -0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7219   -0.1945   -1.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4780   -0.8984   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2130   -1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3687   -2.1797   -3.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -1.6310   -3.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0493   -1.6363   -5.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.4146   -3.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2954   -1.7342   -3.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -2.5997   -1.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1609   -3.6062   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -3.1957   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -4.3079   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -2.0802   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -3.1151   -1.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6350   -3.1418    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -3.8313    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -3.7825    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -4.4086    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    2.0609   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2660    2.2878   -2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    3.4276   -0.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7075    4.1893   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.3010    1.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4579    4.6128    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    1.8701    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.0406    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.5817    1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    2.6681    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    3.2972    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1895    1.9069   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    2.7393   -3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    3.5538   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    0.9548   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.1355   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.1392    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -2.4940    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -0.3166    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.7909    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.6903   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.1539   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.7299   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.6241   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -0.5813   -3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -2.6581   -5.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -1.1783   -5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.0861   -5.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -3.4089   -3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -1.6297   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6622   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -5.0913   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -3.9205    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.7093    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -4.1423   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.7516    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -4.2040    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -4.3814    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5945    1.5768   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    1.4894   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.0151   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015    4.1724   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    2.9350    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    5.1603    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    2.8992    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    3.1626    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    4.2668    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 22 33  1  0  0  0  0
  6  5  2  0  0  0  0
 33 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 26  1  0  0  0  0
  4  3  2  0  0  0  0
 26 24  1  0  0  0  0
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 24 23  1  0  0  0  0
 48 47  2  0  0  0  0
 47  6  1  0  0  0  0
 23 22  1  0  0  0  0
  3  2  1  0  0  0  0
 15 14  2  0  0  0  0
 12 11  2  0  0  0  0
 33 34  1  0  0  0  0
 45 44  2  0  0  0  0
 44 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 14  1  0  0  0  0
 26 27  1  0  0  0  0
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 45 11  1  0  0  0  0
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 42 40  1  0  0  0  0
 40 38  1  0  0  0  0
 38 19  1  0  0  0  0
 19 18  1  0  0  0  0
 45 46  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 46  1  0  0  0  0
 18 17  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 38 39  1  0  0  0  0
  2  1  1  0  0  0  0
 40 41  1  0  0  0  0
 34 35  1  0  0  0  0
 42 43  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 24 25  1  0  0  0  0
 22 21  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 22 61  1  6  0  0  0
 26 66  1  6  0  0  0
 27 67  1  0  0  0  0
 28 68  1  1  0  0  0
 33 72  1  6  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 24 62  1  1  0  0  0
 17 57  1  6  0  0  0
 38 76  1  1  0  0  0
 39 77  1  0  0  0  0
 40 78  1  6  0  0  0
 41 79  1  0  0  0  0
 42 80  1  1  0  0  0
 43 81  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 19 58  1  6  0  0  0
  5 53  1  0  0  0  0
  4 52  1  0  0  0  0
 48 84  1  0  0  0  0
 47 83  1  0  0  0  0
 44 82  1  0  0  0  0
 14 56  1  0  0  0  0
  8 54  1  0  0  0  0
 13 55  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])=C(OC2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O16/c1-13-25(37)29(44-14(2)33)30(45-15(3)34)32(43-13)42-12-23-26(38)27(39)28(40)31(48-23)46-18-9-19(35)24-20(36)11-21(47-22(24)10-18)16-5-7-17(41-4)8-6-16/h5-11,13,23,25-32,35,37-40H,12H2,1-4H3/t13-,23+,25-,26+,27-,28+,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
FSYXZAJRPPKJLH-OTRCJBPVSA-N

> <FORMULA>
C32H36O16

> <MOLECULAR_WEIGHT>
676.624

> <EXACT_MASS>
676.200335079

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.17174123280503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-6-methyl-2-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.7428402380000017

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.150672267060523

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.314219113495684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6276910208457958

> <JCHEM_POLAR_SURFACE_AREA>
226.19999999999996

> <JCHEM_REFRACTIVITY>
158.71320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-6-methyl-2-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -7.7231    2.8576   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    3.4191   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6964   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    1.4561   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.8227   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.4179    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.7642    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.5126    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.1229    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.2954    2.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -0.2759    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.7624    2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1330    2.1355    2.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0746    1.0902    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1609   -3.6062   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -3.1957   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -4.3079   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -2.0802   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6350   -3.1418    0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -3.8313    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -3.7825    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -4.4086    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    2.0609   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2660    2.2878   -2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7075    4.1893   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.3010    1.2072 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4579    4.6128    1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    1.8701    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.0406    1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.5817    1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    2.6681    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    3.2972    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1895    1.9069   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    2.7393   -3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    3.5538   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    0.9548   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.1355   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.1392    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -2.4940    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -0.3166    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.7909    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.6903   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.1539   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.7299   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.6241   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -0.5813   -3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -2.6581   -5.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -1.1783   -5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.0861   -5.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -3.4089   -3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -1.6297   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6622   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -5.0913   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -3.9205    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.7093    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -4.1423   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.7516    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -4.2040    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -4.3814    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5945    1.5768   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    1.4894   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.0151   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015    4.1724   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    2.9350    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    5.1603    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    2.8992    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    3.1626    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    4.2668    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 22 33  1  0
  6  5  2  0
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 14 56  1  0
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 36 73  1  0
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 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.723   2.858  -2.150  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.010   3.419  -1.055  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.957   2.696  -0.568  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.524   1.456  -1.036  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.426   0.823  -0.441  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.747   1.418   0.632  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.584   0.764   1.254  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.638  -0.513   1.659  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.435  -1.123   2.240  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.419  -2.295   2.602  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.241  -0.276   2.348  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.958  -0.762   2.878  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.097  -2.039   3.354  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.080   0.059   2.931  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.002   1.362   2.437  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.133   2.135   2.468  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.649   2.340   1.137  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.075   1.090   0.578  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.509   1.217  -0.782  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.722  -0.195  -1.341  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.478  -0.898  -1.263  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.557  -2.213  -1.813  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.369  -2.180  -3.227  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.101  -1.631  -3.606  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.049  -1.636  -5.132  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.920  -2.415  -3.001  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.295  -1.734  -3.339  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.092  -2.600  -1.479  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.161  -3.606  -0.984  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.103  -3.196  -0.711  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.897  -4.308  -0.101  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.541  -2.080  -0.962  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.500  -3.115  -1.152  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.635  -3.142   0.290  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.701  -3.831   0.770  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.730  -3.783   2.266  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.530  -4.409   0.081  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.789   2.061  -0.812  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.266   2.288  -2.141  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.493   3.428  -0.179  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.707   4.189  -0.070  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.851   3.301   1.207  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.458   4.613   1.641  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.796   1.870   1.952  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.324   1.041   1.898  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.474   1.582   1.380  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.180   2.668   1.088  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.278   3.297   0.495  0.00  0.00           C+0
HETATM   49  H   UNK     0      -8.190   1.907  -1.871  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.075   2.739  -3.024  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.523   3.554  -2.420  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.013   0.955  -1.865  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.095  -0.136  -0.839  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.515  -1.139   1.565  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.231  -2.494   3.254  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.018  -0.317   3.328  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.867   2.791   0.510  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.710   1.690  -1.369  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.054  -0.154  -2.384  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.464  -0.730  -0.737  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.554  -2.624  -1.627  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.053  -0.581  -3.288  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.118  -2.658  -5.521  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.130  -1.178  -5.508  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.903  -1.086  -5.543  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.859  -3.409  -3.460  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.846  -1.630  -2.535  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.901  -1.662  -0.939  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.066  -5.091  -0.844  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.864  -3.921   0.234  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.369  -4.709   0.768  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.583  -4.142  -1.534  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.866  -2.752   2.599  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.805  -4.204   2.668  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.569  -4.381   2.631  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.595   1.577  -0.246  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.742   1.489  -2.433  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.840   4.015  -0.838  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.101   4.172  -0.965  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.586   2.935   1.935  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.264   5.160   1.559  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.728   2.899   1.612  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.670   3.163   1.912  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.605   4.267   0.863  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    4   48    2                                                  
CONECT    4    5    3   52                                                  
CONECT    5    6    4   53                                                  
CONECT    6    7    5   47                                                  
CONECT    7    6    8   46                                                  
CONECT    8    9    7   54                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   45    9                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   55                                                       
CONECT   14   15   12   56                                                  
CONECT   15   14   44   16                                                  
CONECT   16   15   17                                                       
CONECT   17   42   18   16   57                                             
CONECT   18   19   17                                                       
CONECT   19   38   18   20   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   20   22                                                       
CONECT   22   33   23   21   61                                             
CONECT   23   24   22                                                       
CONECT   24   26   23   25   62                                             
CONECT   25   24   63   64   65                                             
CONECT   26   28   24   27   66                                             
CONECT   27   26   67                                                       
CONECT   28   33   26   29   68                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   69   70   71                                             
CONECT   32   30                                                            
CONECT   33   22   28   34   72                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   73   74   75                                             
CONECT   37   35                                                            
CONECT   38   40   19   39   76                                             
CONECT   39   38   77                                                       
CONECT   40   42   38   41   78                                             
CONECT   41   40   79                                                       
CONECT   42   17   40   43   80                                             
CONECT   43   42   81                                                       
CONECT   44   45   15   82                                                  
CONECT   45   44   11   46                                                  
CONECT   46   45    7                                                       
CONECT   47   48    6   83                                                  
CONECT   48    3   47   84                                                  
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    8                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
   -7.7231    2.8576   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    3.4191   -1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.6964   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    1.4561   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.8227   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    1.4179    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.7642    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -0.5126    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.1229    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -2.2954    2.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -0.2759    2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -0.7624    2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0387    3.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.0593    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.3617    2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    2.1355    2.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.3397    1.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0746    1.0902    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.2168   -0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7219   -0.1945   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.8984   -1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2130   -1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3687   -2.1797   -3.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -1.6310   -3.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0493   -1.6363   -5.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -2.4146   -3.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2954   -1.7342   -3.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8973   -4.3079   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7296   -3.7825    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0128    0.9548   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.1355   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2307   -2.4940    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -0.3166    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.7909    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.6903   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.1539   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -0.7299   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -2.6241   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -0.5813   -3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -2.6581   -5.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -1.1783   -5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.0861   -5.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -3.4089   -3.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -1.6297   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6622   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -5.0913   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -3.9205    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -4.7093    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -4.1423   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.7516    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -4.2040    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -4.3814    2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5945    1.5768   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1015    4.1724   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6054    4.2668    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₁₆

Average Mass

676.6240 Da

Monoisotopic Mass

676.20034 Da

IUPAC Name

(2R,3S,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-6-methyl-2-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

Traditional Name

(2R,3S,4R,5S,6S)-4-(acetyloxy)-5-hydroxy-6-methyl-2-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C([H])=C(OC2=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H36O16/c1-13-25(37)29(44-14(2)33)30(45-15(3)34)32(43-13)42-12-23-26(38)27(39)28(40)31(48-23)46-18-9-19(35)24-20(36)11-21(47-22(24)10-18)16-5-7-17(41-4)8-6-16/h5-11,13,23,25-32,35,37-40H,12H2,1-4H3/t13-,23+,25-,26+,27-,28+,29+,30-,31+,32+/m0/s1

InChI Key

FSYXZAJRPPKJLH-OTRCJBPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Dracocephalum peregrinum	JEOL database	Fu, P., et al, Chem. Pharm. Bull. 57, 207 (2009)

Chemical Taxonomy

Classification

Not classified

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	1.62	ALOGPS
logP	0.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	226.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	158.71 m³·mol⁻¹	ChemAxon
Polarizability	66.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Fu, P., et al. (2009). Fu, P., et al, Chem. Pharm. Bull. 57, 207 (2009). Chem. Pharm. Bull..

Showing NP-Card for peregrinumin A (NP0038068)

MOL for NP0038068 (peregrinumin A)

3D MOL for NP0038068 (peregrinumin A)

3D SDF for NP0038068 (peregrinumin A)

3D-SDF for NP0038068 (peregrinumin A)

PDB for NP0038068 (peregrinumin A)

3D PDB for NP0038068 (peregrinumin A)

SMILES for NP0038068 (peregrinumin A)

INCHI for NP0038068 (peregrinumin A)

Structure for NP0038068 (peregrinumin A)

3D Structure for NP0038068 (peregrinumin A)