NP-MRD: Showing NP-Card for 2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+ (NP0041284)

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Record Information

Version

2.0

Created at

2021-06-20 23:14:06 UTC

Updated at

2021-06-30 00:15:42 UTC

NP-MRD ID

NP0041284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+

Provided By

JEOL Database JEOL Logo

Description

2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+ is found in Podocarpus elongatus. 2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+ was first documented in 2012 (Faiella, L., et al.). Based on a literature review very few articles have been published on (13S,15R)-17-(beta-D-Glucopyranosyloxy)pimara-8(14)-ene-2beta,15,16,19-tetraol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101143D          

 80 83  0  0  0  0            999 V2000
    5.1118    1.9076    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.0529   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0275   -0.3397    0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2558   -1.0085   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    0.8987   -1.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6687    2.0408   -2.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    1.8696   -4.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0999   -2.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249    1.6830   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0221    0.2175   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    2.6519   -0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    2.6707   -2.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1420    3.1427   -1.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6425    2.2803   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0766   -4.4414    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.7898    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -1.9253    4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1202    0.6466    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    2.8327   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 34  1  0  0  0  0
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M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.1118    1.9076    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.0529   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0275   -0.3397    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.0085   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    0.8987   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.0408   -2.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    1.8696   -4.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0999   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.6830   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0221    0.2175   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    2.6519   -0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    2.6707   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    3.1427   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.2803   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1202    0.6466    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    2.8327   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    2.7874    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    4.5453    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    5.0574   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    5.7097    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.0512    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.1949    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.5082    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.5208    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.7420    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.8966   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 35 34  1  0
  2  1  1  1
 14 32  1  0
 14 15  1  6
 14 28  1  0
  9 10  1  6
 28 29  1  0
 36  9  1  0
 28 30  1  0
 33 11  1  0
 30 31  1  0
 12 11  1  0
  6  7  1  0
 12 13  1  0
 15 16  1  0
 33 32  2  0
 14 13  1  0
 36  2  1  0
  9  8  1  0
  8  6  1  0
  6  5  1  0
  5  2  1  0
 33 34  1  0
 11  9  1  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
  2  3  1  0
 19 20  1  0
 36 35  1  0
 20 21  1  0
 17 16  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 11 52  1  1
 35 78  1  0
 35 79  1  0
 34 76  1  0
 34 77  1  0
 32 75  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 36 80  1  1
  8 47  1  0
  8 48  1  0
  6 45  1  1
  5 43  1  0
  5 44  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 15 57  1  0
 15 58  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
  7 46  1  0
 23 65  1  0
 17 59  1  1
 22 64  1  6
 24 66  1  1
 25 67  1  0
 26 68  1  6
 27 69  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
M  END


  Mrv1652306212101143D          

 80 83  0  0  0  0            999 V2000
    5.1118    1.9076    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.0529   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0275   -0.3397    0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2558   -1.0085   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    0.8987   -1.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6687    2.0408   -2.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    1.8696   -4.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0999   -2.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249    1.6830   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0221    0.2175   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    2.6519   -0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    2.6707   -2.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1420    3.1427   -1.5284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6425    2.2803   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9587    0.8402   -0.8621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6601    0.0138    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.8441    0.8213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4827   -1.9985    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -2.9182    0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2581   -4.0736   -0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2699   -4.9100    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -3.4347    2.0160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6045   -4.3428    2.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -2.2503    2.8956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953   -2.7304    4.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -1.2226    2.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8395   -0.0778    2.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    2.9209    0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3676    2.2081    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    4.3986    0.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0351    4.7788    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    2.2287    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.4211    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    2.4724    1.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0046    1.5657    1.2207 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6059    1.8257   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860    2.0316    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    1.4457    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    2.9077   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.9970   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -0.2441    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -1.3161   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -0.0461   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.8238   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    2.9909   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    2.6342   -4.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    3.1338   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.5026   -3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -0.4829   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.1211   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.0849   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.6765   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    3.3474   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.6976   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840    3.1351   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    4.1910   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.9341   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3235   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.3193    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -2.4119    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -4.6861   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -3.6814   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -5.0677    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -3.9828    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -4.4414    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.7898    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -1.9253    4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -1.6254    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.6466    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    2.8327   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    2.7874    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    4.5453    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    5.0574   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    5.7097    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.0512    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.1949    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.5082    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.5208    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.7420    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.8966   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 35 34  1  0  0  0  0
  2  1  1  1  0  0  0
 14 32  1  0  0  0  0
 14 15  1  6  0  0  0
 14 28  1  0  0  0  0
  9 10  1  6  0  0  0
 28 29  1  0  0  0  0
 36  9  1  0  0  0  0
 28 30  1  0  0  0  0
 33 11  1  0  0  0  0
 30 31  1  0  0  0  0
 12 11  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 33 32  2  0  0  0  0
 14 13  1  0  0  0  0
 36  2  1  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  2  1  0  0  0  0
 33 34  1  0  0  0  0
 11  9  1  0  0  0  0
 17 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  1  0  0  0  0
 19 20  1  0  0  0  0
 36 35  1  0  0  0  0
 20 21  1  0  0  0  0
 17 16  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 11 52  1  1  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 32 75  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 36 80  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  6 45  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
  7 46  1  0  0  0  0
 23 65  1  0  0  0  0
 17 59  1  1  0  0  0
 22 64  1  6  0  0  0
 24 66  1  1  0  0  0
 25 67  1  0  0  0  0
 26 68  1  6  0  0  0
 27 69  1  0  0  0  0
 19 60  1  1  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@@]1(C([H])=C2C([H])([H])C([H])([H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O10/c1-24(12-29)8-15(30)9-25(2)16-5-6-26(19(31)11-28,7-14(16)3-4-18(24)25)13-35-23-22(34)21(33)20(32)17(10-27)36-23/h7,15-23,27-34H,3-6,8-13H2,1-2H3/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24-,25-,26+/m1/s1

> <INCHI_KEY>
WSMKGRUZKFLEAE-CQVUZCJZSA-N

> <FORMULA>
C26H44O10

> <MOLECULAR_WEIGHT>
516.628

> <EXACT_MASS>
516.293447617

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.76918265749997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,4aS,4bR,6S,8S,8aR)-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.8952912833333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.099678773620436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197861380809337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7022592238888077

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
129.34190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,4aS,4bR,6S,8S,8aR)-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.1118    1.9076    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.0529   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0275   -0.3397    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.0085   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    0.8987   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.0408   -2.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    1.8696   -4.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0999   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.6830   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0221    0.2175   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    2.6519   -0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    2.6707   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    3.1427   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.2803   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9587    0.8402   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    0.0138    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.8441    0.8213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4827   -1.9985    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -2.9182    0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2581   -4.0736   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -4.9100    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -3.4347    2.0160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6045   -4.3428    2.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -2.2503    2.8956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953   -2.7304    4.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -1.2226    2.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8395   -0.0778    2.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    2.9209    0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3676    2.2081    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    4.3986    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    4.7788    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    2.2287    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.4211    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    2.4724    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    1.5657    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    1.8257   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860    2.0316    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918    1.4457    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486    2.9077   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.9970   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -0.2441    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -1.3161   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -0.0461   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.8238   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    2.9909   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    2.6342   -4.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    3.1338   -2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.5026   -3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -0.4829   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300   -0.1211   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.0849   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.6765   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    3.3474   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.6976   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840    3.1351   -2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    4.1910   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    0.9341   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3235   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.3193    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -2.4119    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -4.6861   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -3.6814   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -5.0677    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -3.9828    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -4.4414    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.7898    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879   -1.9253    4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -1.6254    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.6466    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    2.8327   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    2.7874    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    4.5453    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    5.0574   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    5.7097    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    2.0512    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    2.1949    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.5082    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    0.5208    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.7420    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.8966   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 35 34  1  0
  2  1  1  1
 14 32  1  0
 14 15  1  6
 14 28  1  0
  9 10  1  6
 28 29  1  0
 36  9  1  0
 28 30  1  0
 33 11  1  0
 30 31  1  0
 12 11  1  0
  6  7  1  0
 12 13  1  0
 15 16  1  0
 33 32  2  0
 14 13  1  0
 36  2  1  0
  9  8  1  0
  8  6  1  0
  6  5  1  0
  5  2  1  0
 33 34  1  0
 11  9  1  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
  2  3  1  0
 19 20  1  0
 36 35  1  0
 20 21  1  0
 17 16  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 11 52  1  1
 35 78  1  0
 35 79  1  0
 34 76  1  0
 34 77  1  0
 32 75  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 36 80  1  1
  8 47  1  0
  8 48  1  0
  6 45  1  1
  5 43  1  0
  5 44  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 15 57  1  0
 15 58  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
  7 46  1  0
 23 65  1  0
 17 59  1  1
 22 64  1  6
 24 66  1  1
 25 67  1  0
 26 68  1  6
 27 69  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.112   1.908   0.179  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.963   1.053  -0.430  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.027  -0.340   0.256  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.256  -1.008  -0.014  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.247   0.899  -1.946  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.669   2.041  -2.765  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.060   1.870  -4.124  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.141   2.100  -2.686  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.525   1.683  -1.316  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.022   0.218  -1.421  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.314   2.652  -0.985  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.791   2.671  -2.072  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.142   3.143  -1.528  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.643   2.280  -0.332  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.959   0.840  -0.862  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.660   0.014   0.060  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.813  -0.844   0.821  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.483  -1.999   0.049  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.661  -2.918   0.778  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.258  -4.074  -0.148  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.270  -4.910   0.445  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.412  -3.435   2.016  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.605  -4.343   2.775  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.814  -2.250   2.896  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.595  -2.730   4.001  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.601  -1.223   2.088  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.840  -0.078   2.924  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.933   2.921   0.291  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.368   2.208   1.473  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.810   4.399   0.704  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.035   4.779   1.346  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.522   2.229   0.697  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.220   2.421   0.418  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.814   2.472   1.513  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.005   1.566   1.221  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.606   1.826  -0.179  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.986   2.032   1.260  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.092   1.446   0.014  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.149   2.908  -0.267  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.213  -0.997  -0.059  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.965  -0.244   1.344  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.232  -1.316  -0.937  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.841  -0.046  -2.329  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.326   0.824  -2.136  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.096   2.991  -2.424  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.728   2.634  -4.625  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.865   3.134  -2.932  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.701   1.503  -3.496  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.829  -0.483  -1.637  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.530  -0.121  -0.504  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.306   0.085  -2.236  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.719   3.676  -0.965  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.487   3.347  -2.880  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.923   1.698  -2.548  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.884   3.135  -2.337  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.019   4.191  -1.232  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.620   0.934  -1.732  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.060   0.324  -1.218  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.895  -0.319   1.105  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.738  -2.412   1.093  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.127  -4.686  -0.413  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.851  -3.681  -1.086  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.551  -5.068   1.372  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.314  -3.983   1.714  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.077  -4.441   3.629  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.924  -1.790   3.344  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.988  -1.925   4.398  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.587  -1.625   1.824  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.120   0.647   2.312  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.759   2.833  -0.427  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.068   2.787   1.847  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.005   4.545   1.430  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.664   5.057  -0.155  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.933   5.710   1.615  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.825   2.051   1.729  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.384   2.195   2.483  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.163   3.508   1.612  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.690   0.521   1.322  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.762   1.742   1.993  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.867   2.897  -0.184  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1   36    5    3                                             
CONECT    3    4    2   40   41                                             
CONECT    4    3   42                                                       
CONECT    5    6    2   43   44                                             
CONECT    6    7    8    5   45                                             
CONECT    7    6   46                                                       
CONECT    8    9    6   47   48                                             
CONECT    9   10   36    8   11                                             
CONECT   10    9   49   50   51                                             
CONECT   11   33   12    9   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   55   56                                             
CONECT   14   32   15   28   13                                             
CONECT   15   14   16   57   58                                             
CONECT   16   15   17                                                       
CONECT   17   26   18   16   59                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   63                                                       
CONECT   22   24   19   23   64                                             
CONECT   23   22   65                                                       
CONECT   24   26   22   25   66                                             
CONECT   25   24   67                                                       
CONECT   26   17   24   27   68                                             
CONECT   27   26   69                                                       
CONECT   28   14   29   30   70                                             
CONECT   29   28   71                                                       
CONECT   30   28   31   72   73                                             
CONECT   31   30   74                                                       
CONECT   32   14   33   75                                                  
CONECT   33   11   32   34                                                  
CONECT   34   35   33   76   77                                             
CONECT   35   34   36   78   79                                             
CONECT   36    9    2   35   80                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    5.1118    1.9076    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.0529   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0275   -0.3397    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.0085   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    0.8987   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    2.0408   -2.7647 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0600    1.8696   -4.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0999   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.6830   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0221    0.2175   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    2.6519   -0.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    2.6707   -2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    3.1427   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.2803   -0.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9587    0.8402   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8131   -0.8441    0.8213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4827   -1.9985    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -2.9182    0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2581   -4.0736   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -4.9100    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -3.4347    2.0160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6045   -4.3428    2.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -2.2503    2.8956 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6013   -1.2226    2.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8395   -0.0778    2.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8099    4.3986    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    4.7788    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2200    2.4211    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    2.4724    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    1.5657    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    1.8257   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6204    0.9341   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3235   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.3193    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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M  END

View in JSmol

Synonyms

Value	Source
(13S,15R)-17-(b-D-Glucopyranosyloxy)pimara-8(14)-ene-2b,15,16,19-tetraol	Generator
(13S,15R)-17-(Β-D-glucopyranosyloxy)pimara-8(14)-ene-2β,15,16,19-tetraol	Generator

Chemical Formula

C₂₆H₄₄O₁₀

Average Mass

516.6280 Da

Monoisotopic Mass

516.29345 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,4aS,4bR,6S,8S,8aR)-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2S,4aS,4bR,6S,8S,8aR)-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(O[H])[C@@]1(C([H])=C2C([H])([H])C([H])([H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C26H44O10/c1-24(12-29)8-15(30)9-25(2)16-5-6-26(19(31)11-28,7-14(16)3-4-18(24)25)13-35-23-22(34)21(33)20(32)17(10-27)36-23/h7,15-23,27-34H,3-6,8-13H2,1-2H3/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24-,25-,26+/m1/s1

InChI Key

WSMKGRUZKFLEAE-CQVUZCJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Podocarpus elongatus	JEOL database	Faiella, L., et al, Phytochem. 76, 172 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-1.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.7	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	7	ChemAxon
Refractivity	129.34 m³·mol⁻¹	ChemAxon
Polarizability	54.77 Å³	ChemAxon
Number of Rings	4	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

101574752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Faiella, L., et al. (2012). Faiella, L., et al, Phytochem. 76, 172 (2012). Phytochem..

Showing NP-Card for 2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+ (NP0041284)

MOL for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

3D MOL for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

3D SDF for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

3D-SDF for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

PDB for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

3D PDB for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

SMILES for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

INCHI for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

Structure for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)

3D Structure for NP0041284 (2beta,15R,16,17,19-pentahydroxy-isopimar-8(14)-ene 17-O-beta-D-glucopyran+)