NP-MRD: Showing NP-Card for 2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0199741)

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Record Information

Version

2.0

Created at

2022-09-04 18:26:30 UTC

Updated at

2022-09-04 18:26:30 UTC

NP-MRD ID

NP0199741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(7-Hydroxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}hept-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-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Panax ginseng. 2-[(7-Hydroxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}hept-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


  Mrv1533004161504592D          

 46 50  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
    2.0009   -1.1854    0.0000 O   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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 23 43  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -3.9674    5.2860    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    4.3386    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    3.1561    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    2.6667    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    1.4360    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    0.7977   -0.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1080    2.0266   -1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.0544   -1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -1.0602   -0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0525   -0.9826   -1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.9264   -0.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7893   -1.9482    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -0.7430    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711   -3.3157   -1.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0032   -4.1145   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -3.1567   -2.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9211   -2.5237   -3.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -2.3703   -1.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3207   -2.1918   -2.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    0.4487    0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3114   -0.5634    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7324    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.1610    0.6159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2367   -2.5237    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.0433   -0.2901 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6384   -0.4806   -1.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4136    0.5762   -2.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -0.5020   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -1.3800   -0.6776 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3514   -1.3277   -0.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8834   -2.6725   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -1.4050   -2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -0.5663   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099    0.8516   -2.0748 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5482    1.7176   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9319    1.3457   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -0.2714    0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3507   -0.1183    1.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2536   -1.2653    0.6713 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4912   -2.5042    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    4.7621    2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    5.9163    3.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    4.7881   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8385    2.6054    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    3.5165    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    0.7229    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0486    2.6208   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -1.1834    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861   -1.7021   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845   -2.6969    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618   -2.3388    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -0.7338    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5492   -4.9507    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -4.1760   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7920   -3.0513   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.4313   -3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    1.3713    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.1657    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -1.5619    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4869    0.2177    2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1851   -3.0620    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8230    1.3849   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -0.6325   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.5502   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -2.4427   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -2.7136   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4333   -3.5237   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5040    0.8688    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -0.3051    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -3.4059    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1820   -2.2753    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053    3.9477    3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    4.9971    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    6.5065    3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 45  1  0
 45 46  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  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
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 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  1
 18  9  1  0
 25 20  1  0
 43 29  1  0
 43 23  1  0
 39 30  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 45106  1  0
 45107  1  0
 46108  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  1
 11 59  1  1
 12 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  6
 15 64  1  0
 16 65  1  6
 17 66  1  0
 18 67  1  1
 19 68  1  0
 20 69  1  1
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  1
 26 78  1  6
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  6
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  6
 35 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  1
 40 99  1  1
 41100  1  0
 42101  1  0
 42102  1  0
 44103  1  0
 44104  1  0
 44105  1  0
M  END


  Mrv1533004161504592D          

 46 50  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
    2.0009   -1.1854    0.0000 O   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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 23 43  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-19(17-37)9-8-12-36(7,46-31-29(44)28(43)27(42)23(18-38)45-31)20-10-14-34(5)26(20)21(39)15-24-33(4)13-11-25(41)32(2,3)30(33)22(40)16-35(24,34)6/h9,20-31,37-44H,8,10-18H2,1-7H3

> <INCHI_KEY>
SSPJYWUVFLPKSH-UHFFFAOYSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.882

> <EXACT_MASS>
654.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
73.7886725990985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(7-hydroxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.1715662056666647

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173080099425324

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20699995041576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797042757050974

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
173.01640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(7-hydroxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-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  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.048   0.817   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.993  -0.399   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
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   43                                             
CONECT   24   23                                                            
CONECT   25   23   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31   32   39                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   30   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   23   29   44                                             
CONECT   44   43                                                            
CONECT   45    2   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₁₀

Average Mass

654.8820 Da

Monoisotopic Mass

654.43430 Da

IUPAC Name

2-[(7-hydroxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(7-hydroxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-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)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C36H62O10/c1-19(17-37)9-8-12-36(7,46-31-29(44)28(43)27(42)23(18-38)45-31)20-10-14-34(5)26(20)21(39)15-24-33(4)13-11-25(41)32(2,3)30(33)22(40)16-35(24,34)6/h9,20-31,37-44H,8,10-18H2,1-7H3

InChI Key

SSPJYWUVFLPKSH-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
Panax ginseng	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
12-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
Oxane
Monosaccharide
Fatty acyl
Cyclic alcohol
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
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	1.6	ALOGPS
logP	1.17	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.02 m³·mol⁻¹	ChemAxon
Polarizability	73.79 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

75080807

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0199741)

MOL for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0199741 (2-[(7-hydroxy-6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)