NP-MRD: Showing NP-Card for (1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate (NP0146277)

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Record Information

Version

2.0

Created at

2022-09-02 01:38:41 UTC

Updated at

2022-09-02 01:38:41 UTC

NP-MRD ID

NP0146277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate

Description

Soulieoside B belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate is found in Actaea vaginata. Based on a literature review very few articles have been published on Soulieoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203382D          

 50 56  0  0  1  0            999 V2000
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    4.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
 17 42  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  1  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
    9.6141   -0.2270    2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497   -1.0102    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -1.9983    2.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1265   -0.6905    0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -1.3866    0.1368 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9385   -0.5232   -0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2674    0.7238   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.6032   -0.7738 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2721    2.8387   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    0.8816   -1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7961   -0.5961   -1.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9910   -1.2037   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.8251    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.5615    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.0762   -0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1238   -0.4561   -1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    0.3595    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0046   -0.9619    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.7778    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.1070    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6127   -0.2334    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    0.2245    2.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -1.6921    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.5876   -0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7744    0.5192    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7639    0.0301   -0.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6878    1.0929   -0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7689    1.6997    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3036    0.7963    1.6988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6946    1.0081    1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9726   -0.6451    1.5662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0064   -1.1031    2.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5675   -1.0833    0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7503   -1.1967   -0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1735   -2.3628   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4245   -2.4542   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5776    2.0025   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    1.2733    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2567    2.3332   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    2.2375   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    1.3446   -0.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7561    2.0830    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725   -2.0026   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7472   -3.0349   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -2.7201   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793   -0.9957   -1.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577   -0.8861    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823    0.4082    3.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0281    0.4830    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926   -2.2116    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6896   -2.6779   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358   -4.0233   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517   -3.2249    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -2.0546   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -3.5295   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -3.2786   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -1.3397   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 12  1  0
 12 11  1  0
 11 10  1  0
 10 45  1  0
 45 46  1  1
 45 44  1  0
 44 43  1  0
 42 43  1  6
 42 41  1  0
 40 41  1  1
 40 39  1  0
 39 38  1  0
 38 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 24 21  1  0
 21 22  1  0
 21 23  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  6
 15 13  1  0
 13 14  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 10  8  1  0
 15 45  1  0
 13 11  1  0
 40 42  1  0
 20 40  1  0
 17 42  1  0
 33 26  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
  8 58  1  1
  7 56  1  0
  7 57  1  0
  6 55  1  1
 11 63  1  6
 10 62  1  6
 46101  1  0
 46102  1  0
 46103  1  0
 44 99  1  0
 44100  1  0
 43 97  1  0
 43 98  1  0
 41 95  1  0
 41 96  1  0
 39 93  1  0
 39 94  1  0
 38 91  1  0
 38 92  1  0
 24 79  1  6
 26 80  1  6
 28 81  1  0
 28 82  1  0
 29 83  1  1
 30 84  1  0
 31 85  1  1
 32 86  1  0
 33 87  1  1
 36 88  1  0
 36 89  1  0
 36 90  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 20 72  1  6
 19 70  1  0
 19 71  1  0
 18 68  1  0
 18 69  1  0
 17 67  1  1
 16 64  1  0
 16 65  1  0
 16 66  1  0
  5 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 48104  1  0
 48105  1  0
 48106  1  0
 49107  1  0
 49108  1  0
 49109  1  0
 50110  1  0
M  END


  Mrv1652309022203382D          

 50 56  0  0  1  0            999 V2000
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    4.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
 17 42  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  1  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]33CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(C)=O)C(C)(C)[C@@H]3CC[C@H]4[C@]1(C)C2=O)[C@H](OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30-,32+,33+,36-,37-,38-,39+/m1/s1

> <INCHI_KEY>
HOEACCWXJIUNFZ-PJDTTXJDSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.87962709370487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-18-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.7753780989999983

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.984943381249867

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.796055554888564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1403385690541112

> <JCHEM_POLAR_SURFACE_AREA>
158.05

> <JCHEM_REFRACTIVITY>
179.09440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-18-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      18.473   3.708   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.328   2.679   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.647   1.172   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.864   3.156   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.718   2.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.148  -0.250   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.832   3.847   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.950   8.066   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.673   5.413   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.859   5.573   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.486   6.980   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.582   8.226   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.018   7.139   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.037   0.619   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.531   0.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.544   0.938   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.356  -0.887   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   45                                             
CONECT   16   15                                                            
CONECT   17   15   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   24   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   20   41   42                                             
CONECT   41   40   42                                                       
CONECT   42   41   17   40   43                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   10   15   46                                             
CONECT   46   45                                                            
CONECT   47    5   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₁₁

Average Mass

704.8980 Da

Monoisotopic Mass

704.41356 Da

IUPAC Name

(1S)-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-18-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]33CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(C)=O)C(C)(C)[C@@H]3CC[C@H]4[C@]1(C)C2=O)[C@H](OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30-,32+,33+,36-,37-,38-,39+/m1/s1

InChI Key

HOEACCWXJIUNFZ-PJDTTXJDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Actaea vaginata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Oxosteroid
15-oxosteroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.32	ALOGPS
logP	3.78	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.09 m³·mol⁻¹	ChemAxon
Polarizability	78.88 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00032173

Chemspider ID

10187358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12096379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate (NP0146277)

MOL for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D MOL for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D SDF for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D-SDF for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

PDB for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D PDB for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

SMILES for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

INCHI for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

Structure for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D Structure for NP0146277 ((1s)-1-[(1s,4r,5r,6r,8r,10r,12s,13r,16r,18s,21r)-18-{[(2s,3r,4s,5r)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl]-2-hydroxy-2-methylpropyl acetate)