NP-MRD: Showing NP-Card for (2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0241485)

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Record Information

Version

2.0

Created at

2022-09-07 01:34:39 UTC

Updated at

2022-09-07 01:34:39 UTC

NP-MRD ID

NP0241485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Karaviloside III 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. (2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Momordica charantia. Based on a literature review very few articles have been published on Karaviloside III.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203342D          

 45 49  0  0  1  0            999 V2000
    3.9342   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5340   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 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  1  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  6  0  0  0
  3 45  1  0  0  0  0
 25 45  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   -1.6763   -3.2268    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -1.8419    1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -1.3824    0.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6563   -0.8726   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    0.3368   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    1.3171    0.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6177    1.6752    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    2.1556    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    1.3311   -0.4435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0305    0.3116   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    0.4830   -0.7105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1696    0.7339    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7132   -0.2845    0.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9202   -0.8284    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -1.3290    1.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221   -1.4587    0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5089   -1.2241   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2819   -1.8178   -0.9231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0391   -2.5367   -1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -0.5652   -1.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9505   -0.0266   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    0.8217   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -0.2354   -2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.9721   -2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    1.0300    1.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3811    1.6793    2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    1.8374    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    1.0606   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.3152    0.9115 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0866    1.2835    1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344   -0.5102    0.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1619   -0.0571    0.3224 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0022    0.8383    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.2515   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    0.7023   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662    0.0274   -2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357    0.4826   -2.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    0.4896   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -0.4332   -3.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8182   -1.3204    1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -1.1939    2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7678    1.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2366   -0.4085    1.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.8350   -0.1091    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4196    1.4183    3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5650    0.9162    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    2.0579    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.1006   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0938   -0.6041    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
  6 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 45  3  1  0
 22  5  1  0
 45 25  1  0
 20 11  1  0
 43 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  6
  4 50  1  0
  6 51  1  6
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  6
 11 57  1  6
 13 58  1  1
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  1
 17 63  1  0
 18 64  1  1
 19 65  1  0
 20 66  1  6
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  6
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
 45107  1  1
 32 85  1  6
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
M  END


  Mrv1652309072203342D          

 45 49  0  0  1  0            999 V2000
    3.9342   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5340   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 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  1  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  6  0  0  0
  3 45  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@]3(C)[C@H]12)[C@H](C)C\C=C\C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O8/c1-21(11-10-15-33(2,3)42)22-14-16-37(8)31-25(43-9)19-24-23(35(31,6)17-18-36(22,37)7)12-13-27(34(24,4)5)45-32-30(41)29(40)28(39)26(20-38)44-32/h10,15,19,21-23,25-32,38-42H,11-14,16-18,20H2,1-9H3/b15-10+/t21-,22-,23-,25+,26-,27+,28-,29-,30-,31-,32+,35+,36-,37+/m1/s1

> <INCHI_KEY>
SQGCPGUUCGINMK-RWVJRPFNSA-N

> <FORMULA>
C37H62O8

> <MOLECULAR_WEIGHT>
634.895

> <EXACT_MASS>
634.444468956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
73.66493660698764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-2-{[(1S,2S,5S,9S,10R,11S,14R,15R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
4.198214466333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200079362108962

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210533817584647

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5797015826943883

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
175.36300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-2-{[(1S,2S,5S,9S,10R,11S,14R,15R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.344  -6.840   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.828  -7.111   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.282 -11.092   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.730  -4.934   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.332  -6.332   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.028  -6.823   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.878  -0.805   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.823   0.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.769   1.626   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.039  -0.535   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.608   1.356   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.505  -5.709   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9    5   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    6   26   27   45                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   43                                             
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   31   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   29   44   45                                             
CONECT   44   43                                                            
CONECT   45   43    3   25                                                  
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₂O₈

Average Mass

634.8950 Da

Monoisotopic Mass

634.44447 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C=C2[C@@H](CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@]3(C)[C@H]12)[C@H](C)C\C=C\C(C)(C)O

InChI Identifier

InChI=1S/C37H62O8/c1-21(11-10-15-33(2,3)42)22-14-16-37(8)31-25(43-9)19-24-23(35(31,6)17-18-36(22,37)7)12-13-27(34(24,4)5)45-32-30(41)29(40)28(39)26(20-38)44-32/h10,15,19,21-23,25-32,38-42H,11-14,16-18,20H2,1-9H3/b15-10+/t21-,22-,23-,25+,26-,27+,28-,29-,30-,31-,32+,35+,36-,37+/m1/s1

InChI Key

SQGCPGUUCGINMK-RWVJRPFNSA-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
Momordica charantia	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
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
14-alpha-methylsteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030601

Chemspider ID

17251996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16093691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0241485)

MOL for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0241485 ((2r,3r,4r,5s,6r)-2-{[(1r,3as,3br,4s,7s,9as,9bs,11ar)-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-4-methoxy-3a,6,6,9b,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)