NP-MRD: Showing NP-Card for phyllanthoid A (NP0042247)

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Record Information

Version

2.0

Created at

2021-06-20 23:57:21 UTC

Updated at

2021-06-30 00:17:13 UTC

NP-MRD ID

NP0042247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phyllanthoid A

Provided By

JEOL Database JEOL Logo

Description

phyllanthoid A is found in Phyllanthus cochinchinensis. phyllanthoid A was first documented in 2013 (Zhao, J.-Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101573D          

 82 89  0  0  0  0            999 V2000
   -4.9078   -2.2605    2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -3.2021    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -4.0620    3.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.9454    1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -3.7609    1.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5994   -2.9840    1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9037   -2.5171    3.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -2.2670    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.9506    5.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -2.2628    3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.7801    0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0528   -1.2558    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.0802   -0.6390 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7996   -3.0781   -1.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865   -3.3473   -2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1132    6.8268   -4.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0896   -4.8575   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9954    3.5034   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9650    5.6579   -4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    7.8842   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    4.7448   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5728    2.5580   -4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5691   -1.9516   -4.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 82 89  0  0  0  0  0  0  0  0999 V2000
   -4.9078   -2.2605    2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -3.2021    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -4.0620    3.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8391   -3.7609    1.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5994   -2.9840    1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9037   -2.5171    3.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -2.2670    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.9506    5.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2548   -1.7801    0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3358    7.8842   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    4.7448   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.5039   -6.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    2.5580   -4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.2815   -5.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.9516   -4.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -1.0298   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -3.0675   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -3.7893   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -2.0653   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -4.2160   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -5.2515   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -5.7125    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.3324   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -6.6412   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 25 27  1  0
 27 31  2  0
 39 77  1  1
 13 39  1  0
 11 12  1  0
 18 17  1  0
 31 30  1  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 13 14  1  6
  6  5  1  0
 19 20  1  0
 13 18  1  0
 21 61  1  6
 17 35  1  0
 22 24  1  1
 21 19  1  0
 25 26  1  6
 19 18  1  0
 17 16  1  1
 21 35  1  0
 40 42  1  0
 39 38  1  0
 14 44  1  0
 36 17  1  0
 14 15  1  0
 16 15  1  0
 44 42  1  0
  6 11  1  0
 42 43  1  0
 40 41  1  6
  6  7  1  0
 21 22  1  0
  5  4  1  0
 33 32  1  0
 36 37  1  0
 32 25  1  0
 22 23  1  0
 25 22  1  0
 18 58  1  6
 35 33  1  0
  7  8  1  0
 35 34  1  6
  8 10  2  0
 33 34  1  0
  8  9  1  0
 38 36  1  0
  4  2  1  0
  5 40  1  0
  2  1  1  0
 40 39  1  0
  2  3  2  0
  6 49  1  1
  5 48  1  1
 11 53  1  6
 41 78  1  0
 41 79  1  0
 41 80  1  0
 36 73  1  6
 38 75  1  0
 38 76  1  0
 12 54  1  0
 19 59  1  1
 32 70  1  0
 32 71  1  0
 33 72  1  6
 31 69  1  0
 29 68  1  0
 28 67  1  0
 14 55  1  1
 20 60  1  0
 24 65  1  0
 26 66  1  0
 16 56  1  0
 16 57  1  0
 42 81  1  6
 43 82  1  0
 37 74  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652306212101573D          

 82 89  0  0  0  0            999 V2000
   -4.9078   -2.2605    2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -3.2021    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -4.0620    3.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.9454    1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -3.7609    1.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5994   -2.9840    1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9037   -2.5171    3.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -2.2670    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.9506    5.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -2.2628    3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.7801    0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0528   -1.2558    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.0802   -0.6390 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7996   -3.0781   -1.0524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865   -3.3473   -2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -2.1687   -3.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1699   -1.1252   -2.9716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2403   -0.7695   -1.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8758    0.2723   -1.2525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1301   -0.3624   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    1.0755   -2.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3363    2.5129   -2.5557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0552    2.5879   -1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    3.2883   -1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    3.1019   -4.0336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7385    3.0043   -4.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    4.5764   -4.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    5.6916   -4.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    6.8268   -4.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    6.5004   -4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    5.1466   -4.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    2.2782   -5.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4574    0.7958   -4.8136 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8329    0.1924   -4.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.2094   -3.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5564   -1.6807   -3.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5568   -0.6672   -3.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -2.8961   -2.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6983   -2.7424   -0.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972   -4.0887   -0.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0896   -4.8575   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -4.9719   -0.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5671   -6.1153    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -4.3078   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -2.3973    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -2.4745    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -1.2304    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -4.6905    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -3.6669    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -1.0069    5.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.7622    5.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -1.8555    6.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.9675    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -1.5774    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -2.7117   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.4800   -4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.7667   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.2089   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.9170   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -0.6154   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.1425   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    3.6245   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    2.0277   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.2121   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    3.5034   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    2.1089   -4.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    5.6579   -4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    7.8842   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    4.7448   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.5039   -6.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    2.5580   -4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.2815   -5.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.9516   -4.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -1.0298   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -3.0675   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -3.7893   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -2.0653   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -4.2160   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -5.2515   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -5.7125    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.3324   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -6.6412   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 25 27  1  0  0  0  0
 27 31  2  0  0  0  0
 39 77  1  1  0  0  0
 13 39  1  0  0  0  0
 11 12  1  0  0  0  0
 18 17  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 13 14  1  6  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
 13 18  1  0  0  0  0
 21 61  1  6  0  0  0
 17 35  1  0  0  0  0
 22 24  1  1  0  0  0
 21 19  1  0  0  0  0
 25 26  1  6  0  0  0
 19 18  1  0  0  0  0
 17 16  1  1  0  0  0
 21 35  1  0  0  0  0
 40 42  1  0  0  0  0
 39 38  1  0  0  0  0
 14 44  1  0  0  0  0
 36 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 44 42  1  0  0  0  0
  6 11  1  0  0  0  0
 42 43  1  0  0  0  0
 40 41  1  6  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 33 32  1  0  0  0  0
 36 37  1  0  0  0  0
 32 25  1  0  0  0  0
 22 23  1  0  0  0  0
 25 22  1  0  0  0  0
 18 58  1  6  0  0  0
 35 33  1  0  0  0  0
  7  8  1  0  0  0  0
 35 34  1  6  0  0  0
  8 10  2  0  0  0  0
 33 34  1  0  0  0  0
  8  9  1  0  0  0  0
 38 36  1  0  0  0  0
  4  2  1  0  0  0  0
  5 40  1  0  0  0  0
  2  1  1  0  0  0  0
 40 39  1  0  0  0  0
  2  3  2  0  0  0  0
  6 49  1  1  0  0  0
  5 48  1  1  0  0  0
 11 53  1  6  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 36 73  1  6  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 12 54  1  0  0  0  0
 19 59  1  1  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  6  0  0  0
 31 69  1  0  0  0  0
 29 68  1  0  0  0  0
 28 67  1  0  0  0  0
 14 55  1  1  0  0  0
 20 60  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 42 81  1  6  0  0  0
 43 82  1  0  0  0  0
 37 74  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])[C@@]3(O[C@]3([H])C([H])([H])[C@@](O[H])(C3=C([H])OC([H])=C3[H])[C@@]2(O[H])C([H])([H])[H])[C@@]23C([H])([H])O[C@]4([H])O[C@@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]4([C@@]12[H])[C@@]5([H])C([H])([H])[C@@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O14/c1-11(31)41-18-21(35)29-14-7-15(33)27(10-40-24(29)43-23(36)25(14,3)22(18)42-12(2)32)20(29)17(34)19-26(4,37)28(38,13-5-6-39-9-13)8-16-30(19,27)44-16/h5-6,9,14-24,33-38H,7-8,10H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
PRYDWZYABKDNOC-UHZUCAEESA-N

> <FORMULA>
C30H38O14

> <MOLECULAR_WEIGHT>
622.62

> <EXACT_MASS>
622.226155904

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.008324106718604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,6R,7R,8R,9R,10S,11R,12S,13R,14S,15R,16R,18R,21R,23S)-14-(acetyloxy)-6-(furan-3-yl)-6,7,9,12,16,21-hexahydroxy-7,15-dimethyl-3,17,19-trioxaheptacyclo[9.9.3.0^{1,10}.0^{2,4}.0^{2,8}.0^{11,18}.0^{15,23}]tricosan-13-yl acetate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-2.878299743666667

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.538839099477205

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.723087603615078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871556722074064

> <JCHEM_POLAR_SURFACE_AREA>
218.10999999999996

> <JCHEM_REFRACTIVITY>
139.8132

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,6R,7R,8R,9R,10S,11R,12S,13R,14S,15R,16R,18R,21R,23S)-14-(acetyloxy)-6-(furan-3-yl)-6,7,9,12,16,21-hexahydroxy-7,15-dimethyl-3,17,19-trioxaheptacyclo[9.9.3.0^{1,10}.0^{2,4}.0^{2,8}.0^{11,18}.0^{15,23}]tricosan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 89  0  0  0  0  0  0  0  0999 V2000
   -4.9078   -2.2605    2.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -3.2021    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -4.0620    3.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.9454    1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -3.7609    1.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5994   -2.9840    1.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9037   -2.5171    3.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -2.2670    3.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.9506    5.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -2.2628    3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.7801    0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1132    6.8268   -4.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    6.5004   -4.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5190    2.2782   -5.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    0.7958   -4.8136 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8329    0.1924   -4.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.2094   -3.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5564   -1.6807   -3.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5568   -0.6672   -3.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -2.8961   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -2.7424   -0.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972   -4.0887   -0.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0896   -4.8575   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -4.9719   -0.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5671   -6.1153    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -4.3078   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -2.3973    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862   -2.4745    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -1.2304    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -4.6905    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -3.6669    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -1.0069    5.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9548   -0.9675    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -1.5774    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -2.7117   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.4800   -4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -1.7667   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.2089   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    0.9170   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -0.6154   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.1425   -2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    3.6245   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    2.0277   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.2121   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    3.5034   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    2.1089   -4.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    5.6579   -4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    7.8842   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    4.7448   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.5039   -6.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    2.5580   -4.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.2815   -5.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.9516   -4.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -1.0298   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -3.0675   -2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -3.7893   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -2.0653   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -4.2160   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -5.2515   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -5.7125    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.3324   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -6.6412   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 25 27  1  0
 27 31  2  0
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 11 12  1  0
 18 17  1  0
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 14 15  1  0
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 44 42  1  0
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 40 41  1  6
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 21 22  1  0
  5  4  1  0
 33 32  1  0
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 32 25  1  0
 22 23  1  0
 25 22  1  0
 18 58  1  6
 35 33  1  0
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 33 34  1  0
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 38 36  1  0
  4  2  1  0
  5 40  1  0
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  6 49  1  1
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 12 54  1  0
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 32 71  1  0
 33 72  1  6
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 14 55  1  1
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 23 63  1  0
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  9 50  1  0
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  1 45  1  0
  1 46  1  0
  1 47  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      -4.908  -2.260   2.762  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.745  -3.202   2.682  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.498  -4.062   3.513  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.026  -2.945   1.554  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.839  -3.761   1.317  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.599  -2.984   1.813  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.904  -2.517   3.160  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.132  -2.267   3.996  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.367  -1.951   5.371  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.308  -2.263   3.658  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.255  -1.780   0.894  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.053  -1.256   1.190  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.318  -2.080  -0.639  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.800  -3.078  -1.052  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.787  -3.347  -2.452  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.941  -2.169  -3.239  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.170  -1.125  -2.972  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.240  -0.770  -1.463  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.876   0.272  -1.252  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.130  -0.362  -1.042  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.925   1.075  -2.578  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.336   2.513  -2.556  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.055   2.588  -1.911  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.218   3.288  -1.715  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.367   3.102  -4.034  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.738   3.004  -4.498  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.012   4.576  -4.084  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.884   5.692  -4.093  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.113   6.827  -4.148  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.202   6.500  -4.177  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.272   5.147  -4.138  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.519   2.278  -5.008  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.457   0.796  -4.814  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.833   0.192  -4.878  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.200   0.209  -3.582  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.556  -1.681  -3.370  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.557  -0.667  -3.189  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.973  -2.896  -2.521  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.698  -2.742  -0.992  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.797  -4.089  -0.210  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.090  -4.857  -0.570  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.568  -4.972  -0.554  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.567  -6.115   0.285  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.661  -4.308  -0.338  0.00  0.00           O+0
HETATM   45  H   UNK     0      -5.556  -2.397   1.893  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.486  -2.474   3.665  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.547  -1.230   2.815  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.925  -4.691   1.893  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.254  -3.667   1.892  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.917  -1.007   5.356  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.005  -2.762   5.730  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.484  -1.855   6.051  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.955  -0.968   1.127  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.338  -1.577   2.075  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.796  -2.712  -0.795  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.908  -2.480  -4.290  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.948  -1.767  -3.081  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.166  -0.209  -1.266  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.691   0.917  -0.388  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.128  -0.615  -0.091  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.985   1.143  -2.860  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.394   3.624  -1.818  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.808   2.028  -2.472  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.043   2.212  -0.883  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.995   3.503  -2.270  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.860   2.109  -4.869  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.965   5.658  -4.066  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.336   7.884  -4.172  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.276   4.745  -4.150  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.244   2.504  -6.046  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.573   2.558  -4.894  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.264   0.282  -5.318  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.569  -1.952  -4.432  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.402  -1.030  -3.510  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.049  -3.067  -2.658  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.485  -3.789  -2.922  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.488  -2.065  -0.634  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.974  -4.216  -0.494  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.054  -5.252  -1.591  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.241  -5.713   0.098  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.611  -5.332  -1.587  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.193  -6.641  -0.020  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   40   48                                             
CONECT    6    5   11    7   49                                             
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8   50   51   52                                             
CONECT   10    8                                                            
CONECT   11   13   12    6   53                                             
CONECT   12   11   54                                                       
CONECT   13   11   39   14   18                                             
CONECT   14   13   44   15   55                                             
CONECT   15   14   16                                                       
CONECT   16   17   15   56   57                                             
CONECT   17   18   35   16   36                                             
CONECT   18   17   13   19   58                                             
CONECT   19   20   21   18   59                                             
CONECT   20   19   60                                                       
CONECT   21   61   19   35   22                                             
CONECT   22   24   21   23   25                                             
CONECT   23   22   62   63   64                                             
CONECT   24   22   65                                                       
CONECT   25   27   26   32   22                                             
CONECT   26   25   66                                                       
CONECT   27   25   31   28                                                  
CONECT   28   29   27   67                                                  
CONECT   29   30   28   68                                                  
CONECT   30   31   29                                                       
CONECT   31   27   30   69                                                  
CONECT   32   33   25   70   71                                             
CONECT   33   32   35   34   72                                             
CONECT   34   35   33                                                       
CONECT   35   17   21   33   34                                             
CONECT   36   17   37   38   73                                             
CONECT   37   36   74                                                       
CONECT   38   39   36   75   76                                             
CONECT   39   77   13   38   40                                             
CONECT   40   42   41    5   39                                             
CONECT   41   40   78   79   80                                             
CONECT   42   40   44   43   81                                             
CONECT   43   42   82                                                       
CONECT   44   14   42                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  178    0
END

RDKit          3D

82 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₄

Average Mass

622.6200 Da

Monoisotopic Mass

622.22616 Da

IUPAC Name

(1R,2R,4R,6R,7R,8R,9R,10S,11R,12S,13R,14S,15R,16R,18R,21R,23S)-14-(acetyloxy)-6-(furan-3-yl)-6,7,9,12,16,21-hexahydroxy-7,15-dimethyl-3,17,19-trioxaheptacyclo[9.9.3.0^{1,10}.0^{2,4}.0^{2,8}.0^{11,18}.0^{15,23}]tricosan-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2([H])[C@@]3(O[C@]3([H])C([H])([H])[C@@](O[H])(C3=C([H])OC([H])=C3[H])[C@@]2(O[H])C([H])([H])[H])[C@@]23C([H])([H])O[C@]4([H])O[C@@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]4([C@@]12[H])[C@@]5([H])C([H])([H])[C@@]3([H])O[H]

InChI Identifier

InChI=1S/C30H38O14/c1-11(31)41-18-21(35)29-14-7-15(33)27(10-40-24(29)43-23(36)25(14,3)22(18)42-12(2)32)20(29)17(34)19-26(4,37)28(38,13-5-6-39-9-13)8-16-30(19,27)44-16/h5-6,9,14-24,33-38H,7-8,10H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1

InChI Key

PRYDWZYABKDNOC-UHZUCAEESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Phyllanthus cochinchinensis	JEOL database	Zhao, J.-Q., et al, Org. Lett. 15, 2414 (2013)

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	-0.16	ALOGPS
logP	-2.9	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.81 m³·mol⁻¹	ChemAxon
Polarizability	61.01 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhao, J.-Q., et al. (2013). Zhao, J.-Q., et al, Org. Lett. 15, 2414 (2013). Org. Lett..

Showing NP-Card for phyllanthoid A (NP0042247)

MOL for NP0042247 (phyllanthoid A)

3D MOL for NP0042247 (phyllanthoid A)

3D SDF for NP0042247 (phyllanthoid A)

3D-SDF for NP0042247 (phyllanthoid A)

PDB for NP0042247 (phyllanthoid A)

3D PDB for NP0042247 (phyllanthoid A)

SMILES for NP0042247 (phyllanthoid A)

INCHI for NP0042247 (phyllanthoid A)

Structure for NP0042247 (phyllanthoid A)

3D Structure for NP0042247 (phyllanthoid A)