NP-MRD: Showing NP-Card for 2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0317505)

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Record Information

Version

2.0

Created at

2022-09-11 17:25:58 UTC

Updated at

2022-09-11 17:25:59 UTC

NP-MRD ID

NP0317505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(2-{5,8-Dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Actinostemma tenerum. 2-[(2-{5,8-Dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161509202D          

 45 49  0  0  0  0            999 V2000
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -0.2135    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
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  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  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   -1.0713    4.8871    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    3.9835    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    2.7707    2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.7630    2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    0.4336    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    0.2909    0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0564    0.8186   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.0376   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -1.9239    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1636   -2.4979   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4505   -2.0817   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7354    0.6752   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    0.4912   -2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3597    2.5499   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    0.5562    0.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0840   -0.9015    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -1.1036    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -0.7422   -0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9417    0.6213   -1.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2046    0.6090   -2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.6969   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    1.2911    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    2.3478    0.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.0177    0.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9181    0.0613   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.8542   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    0.7617    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -1.2935   -0.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2875   -1.2284   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5922    5.8897   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 44  1  0
 44 45  1  0
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  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 42  1  0
 42 43  1  1
 42 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  1  0
 38 35  1  0
 35 36  1  0
 35 37  1  0
 35 34  1  0
 34 32  1  0
 32 33  1  0
 32 31  1  0
 31 29  1  0
 29 30  1  6
 18  9  1  0
 25 20  1  0
 29 28  1  0
 29 23  1  0
 34 42  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 44105  1  0
 44106  1  0
 45107  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  9 57  1  1
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 16 64  1  6
 17 65  1  0
 18 66  1  1
 19 67  1  0
 20 68  1  6
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  1
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  6
 43102  1  0
 43103  1  0
 43104  1  0
 41100  1  0
 41101  1  0
 40 98  1  0
 40 99  1  0
 38 96  1  6
 39 97  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 34 89  1  1
 32 87  1  1
 33 88  1  0
 31 85  1  0
 31 86  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
M  END


  Mrv1533004161509202D          

 45 49  0  0  0  0            999 V2000
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -0.2135    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
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  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  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-20(18-37)9-8-14-36(7,45-31-29(43)28(42)27(41)24(19-38)44-31)22-12-16-34(5)21(22)10-11-25-33(4)15-13-26(40)32(2,3)30(33)23(39)17-35(25,34)6/h9,21-31,37-43H,8,10-19H2,1-7H3

> <INCHI_KEY>
LJXHGBBGOLNHCU-UHFFFAOYSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.883

> <EXACT_MASS>
638.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
72.96142726121045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{5,8-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.480331002666664

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180263879767718

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207864768390593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797042757050974

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.42390000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{5,8-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.577   1.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.522   0.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.942  -0.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.164  -2.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.997  -2.728   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.435  -4.618   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.861  -4.038   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.072  -2.512   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.498  -1.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.709  -0.406   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.135   0.174   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.714  -2.877   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.140  -2.297   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.503  -4.403   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.719  -5.348   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.077  -4.983   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.866  -6.508   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.048   0.817   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.993  -0.399   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    6   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   31   38                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   29   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   23   28   43                                             
CONECT   43   42                                                            
CONECT   44    2   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₉

Average Mass

638.8830 Da

Monoisotopic Mass

638.43938 Da

IUPAC Name

2-[(2-{5,8-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(2-{5,8-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(CO)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C36H62O9/c1-20(18-37)9-8-14-36(7,45-31-29(43)28(42)27(41)24(19-38)44-31)22-12-16-34(5)21(22)10-11-25-33(4)15-13-26(40)32(2,3)30(33)23(39)17-35(25,34)6/h9,21-31,37-43H,8,10-19H2,1-7H3

InChI Key

LJXHGBBGOLNHCU-UHFFFAOYSA-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
Actinostemma tenerum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
3-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Monosaccharide
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	2.95	ALOGPS
logP	2.48	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.42 m³·mol⁻¹	ChemAxon
Polarizability	72.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73814539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0317505)

MOL for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0317505 (2-[(2-{5,7-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-7-hydroxy-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)