NP-MRD: Showing NP-Card for Cussoside A (NP0028348)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 20:15:45 UTC

Updated at

2021-06-29 23:55:05 UTC

NP-MRD ID

NP0028348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cussoside A

Provided By

JEOL Database JEOL Logo

Description

Cussoside A is found in Cussonia racemosa. It was first documented in 2002 (Liva, R. R. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122153D          

 78 80  0  0  0  0            999 V2000
    3.2569    2.5119   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.9914   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.2543   -3.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8020   -3.5700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8779    1.0865   -2.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1038    0.2073   -1.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594    1.1821   -0.9327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4942    2.2381    0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4603    2.8602    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.7836    1.7825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0221    3.0952    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.9868    3.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5559    3.1883    4.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3582    4.0376    5.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    4.7038    4.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1188    5.6259    5.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    5.4507    3.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4873    6.0276    4.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    4.5024    2.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177    5.2575    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.3156   -0.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4828   -0.5375    0.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5376   -1.5566    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267   -2.4466    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9256   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7659   -0.4147    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.1450   -1.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9266   -2.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7323   -3.2374   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -3.6539   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -4.8571   -3.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5267   -5.1093   -4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -3.9969   -4.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3656   -3.6993   -5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    3.1459   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.1177   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.6855   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.8232   -3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.6626   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.1226   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.5281   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.8287   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.3689   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    1.7711    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    3.0296   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    4.5051    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.7305    3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4967    5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5777    3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    4.7294    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    3.9763    5.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    6.1676    5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    6.2970    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    6.3252    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.7727    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.6307    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.9303    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.3368   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.0688    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.0845    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.2087   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -1.8661    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.2511    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -2.9245    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.1759    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.2498    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.1942   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.9464   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -2.5554   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -1.3055   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3995   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -3.0479   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6750   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -5.7354   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -5.8855   -4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -5.0787   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -3.7149   -4.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -4.0365   -5.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
 29 33  1  0  0  0  0
  3  2  2  0  0  0  0
 33 34  1  0  0  0  0
  6 25  1  0  0  0  0
 31 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7  8  1  1  0  0  0
 21 22  1  0  0  0  0
 25 26  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
  8  9  1  0  0  0  0
  2  7  1  0  0  0  0
 25 27  1  0  0  0  0
  6  5  1  0  0  0  0
  6 43  1  6  0  0  0
  6  7  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
  4  3  1  0  0  0  0
 10 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 23 61  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 32 75  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 10 46  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  0  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 12 47  1  6  0  0  0
 14 50  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    3.2569    2.5119   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.9914   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.2543   -3.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8020   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.0865   -2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.2073   -1.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594    1.1821   -0.9327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4942    2.2381    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8602    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.7836    1.7825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0221    3.0952    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.9868    3.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5559    3.1883    4.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    4.0376    5.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    4.7038    4.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1188    5.6259    5.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    5.4507    3.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4873    6.0276    4.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    4.5024    2.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177    5.2575    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.3156   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.5375    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.5566    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267   -2.4466    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9256   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7659   -0.4147    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.1450   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9266   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -3.2374   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -3.6539   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -4.8571   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -5.1093   -4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -3.9969   -4.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -3.6993   -5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    3.1459   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.1177   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.6855   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.8232   -3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.6626   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.1226   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.5281   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.8287   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.3689   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    1.7711    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    3.0296   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    4.5051    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.7305    3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4967    5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5777    3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    4.7294    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    3.9763    5.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    6.1676    5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    6.2970    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    6.3252    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.7727    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.6307    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.9303    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.3368   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.0688    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.0845    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.2087   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -1.8661    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.2511    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -2.9245    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.1759    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.2498    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.1942   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.9464   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -2.5554   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -1.3055   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3995   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -3.0479   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6750   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -5.7354   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -5.8855   -4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -5.0787   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -3.7149   -4.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -4.0365   -5.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
  4  5  1  0
 29 33  1  0
  3  2  2  0
 33 34  1  0
  6 25  1  0
 31 32  1  0
  7 21  1  0
  7  8  1  1
 21 22  1  0
 25 26  1  1
 22 23  1  0
 23 25  1  0
  8  9  1  0
  2  7  1  0
 25 27  1  0
  6  5  1  0
  6 43  1  6
  6  7  1  0
 27 28  1  0
  2  1  1  0
 23 24  1  0
 28 29  1  0
  4  3  1  0
 10 19  1  0
 19 17  1  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 29 30  2  0
 13 14  1  0
 12 13  1  0
 10  9  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 23 61  1  6
  4 39  1  0
  4 40  1  0
  3 38  1  0
  5 41  1  0
  5 42  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 32 75  1  0
  8 44  1  0
  8 45  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 46  1  6
 15 51  1  1
 16 52  1  0
 17 53  1  6
 18 54  1  0
 19 55  1  1
 20 56  1  0
 13 48  1  0
 13 49  1  0
 12 47  1  6
 14 50  1  0
M  END


  Mrv1652306192122153D          

 78 80  0  0  0  0            999 V2000
    3.2569    2.5119   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.9914   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.2543   -3.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8020   -3.5700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8779    1.0865   -2.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1038    0.2073   -1.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594    1.1821   -0.9327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4942    2.2381    0.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4603    2.8602    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.7836    1.7825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0221    3.0952    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.9868    3.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5559    3.1883    4.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3582    4.0376    5.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    4.7038    4.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1188    5.6259    5.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    5.4507    3.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4873    6.0276    4.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    4.5024    2.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177    5.2575    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.3156   -0.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4828   -0.5375    0.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5376   -1.5566    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267   -2.4466    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9256   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7659   -0.4147    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.1450   -1.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9266   -2.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7323   -3.2374   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -3.6539   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -4.8571   -3.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5267   -5.1093   -4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -3.9969   -4.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3656   -3.6993   -5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    3.1459   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.1177   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.6855   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.8232   -3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.6626   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.1226   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.5281   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.8287   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.3689   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    1.7711    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    3.0296   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    4.5051    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.7305    3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4967    5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5777    3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    4.7294    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    3.9763    5.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    6.1676    5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    6.2970    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    6.3252    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.7727    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.6307    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.9303    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.3368   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.0688    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.0845    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.2087   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -1.8661    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.2511    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -2.9245    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.1759    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.2498    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.1942   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.9464   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -2.5554   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -1.3055   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3995   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -3.0479   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6750   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -5.7354   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -5.8855   -4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -5.0787   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -3.7149   -4.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -4.0365   -5.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
 29 33  1  0  0  0  0
  3  2  2  0  0  0  0
 33 34  1  0  0  0  0
  6 25  1  0  0  0  0
 31 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7  8  1  1  0  0  0
 21 22  1  0  0  0  0
 25 26  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
  8  9  1  0  0  0  0
  2  7  1  0  0  0  0
 25 27  1  0  0  0  0
  6  5  1  0  0  0  0
  6 43  1  6  0  0  0
  6  7  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
  4  3  1  0  0  0  0
 10 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 23 61  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 32 75  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 10 46  1  6  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  0  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 12 47  1  6  0  0  0
 14 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(/C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@]12[H])C([H])([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/C26H44O8/c1-16-7-11-26(15-33-24-23(32)22(31)21(30)19(14-29)34-24)17(2)5-4-6-20(26)25(16,3)10-8-18(13-28)9-12-27/h5,9,16,19-24,27-32H,4,6-8,10-15H2,1-3H3/b18-9-/t16-,19+,20-,21+,22-,23+,24+,25+,26-/m1/s1

> <INCHI_KEY>
NRZBODCTCGUFOH-URBTVRDVSA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.63

> <EXACT_MASS>
484.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.222222554491886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1S,2R,4aS,8aR)-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.7689988169999988

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194417410471814

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210274928264212

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5275413290004973

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
129.089

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1S,2R,4aS,8aR)-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
    3.2569    2.5119   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.9914   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.2543   -3.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8020   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.0865   -2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.2073   -1.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594    1.1821   -0.9327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4942    2.2381    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8602    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.7836    1.7825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0221    3.0952    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.9868    3.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5559    3.1883    4.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    4.0376    5.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    4.7038    4.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1188    5.6259    5.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    5.4507    3.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4873    6.0276    4.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    4.5024    2.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177    5.2575    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.3156   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.5375    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.5566    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267   -2.4466    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9256   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7659   -0.4147    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.1450   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9266   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -3.2374   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -3.6539   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -4.8571   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -5.1093   -4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -3.9969   -4.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -3.6993   -5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    3.1459   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.1177   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.6855   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.8232   -3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.6626   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.1226   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.5281   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.8287   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.3689   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    1.7711    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    3.0296   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    4.5051    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.7305    3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4967    5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5777    3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    4.7294    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    3.9763    5.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    6.1676    5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    6.2970    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    6.3252    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.7727    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.6307    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.9303    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.3368   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.0688    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.0845    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.2087   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -1.8661    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.2511    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -2.9245    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.1759    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.2498    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.1942   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.9464   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -2.5554   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -1.3055   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3995   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -3.0479   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6750   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -5.7354   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -5.8855   -4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -5.0787   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -3.7149   -4.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -4.0365   -5.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
  4  5  1  0
 29 33  1  0
  3  2  2  0
 33 34  1  0
  6 25  1  0
 31 32  1  0
  7 21  1  0
  7  8  1  1
 21 22  1  0
 25 26  1  1
 22 23  1  0
 23 25  1  0
  8  9  1  0
  2  7  1  0
 25 27  1  0
  6  5  1  0
  6 43  1  6
  6  7  1  0
 27 28  1  0
  2  1  1  0
 23 24  1  0
 28 29  1  0
  4  3  1  0
 10 19  1  0
 19 17  1  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 29 30  2  0
 13 14  1  0
 12 13  1  0
 10  9  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 23 61  1  6
  4 39  1  0
  4 40  1  0
  3 38  1  0
  5 41  1  0
  5 42  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 32 75  1  0
  8 44  1  0
  8 45  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 46  1  6
 15 51  1  1
 16 52  1  0
 17 53  1  6
 18 54  1  0
 19 55  1  1
 20 56  1  0
 13 48  1  0
 13 49  1  0
 12 47  1  6
 14 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.257   2.512  -1.825  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.861   1.991  -2.057  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.238   2.254  -3.223  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.149   1.802  -3.570  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.878   1.087  -2.430  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.104   0.207  -1.619  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.159   1.182  -0.933  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.494   2.238   0.014  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.460   2.860   0.873  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.853   3.784   1.783  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.022   3.095   2.717  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.597   3.987   3.653  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.556   3.188   4.547  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.358   4.038   5.360  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.474   4.704   4.492  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.119   5.626   5.415  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.432   5.451   3.564  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.487   6.028   4.349  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.003   4.502   2.513  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.818   5.258   1.603  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.169   0.316  -0.155  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.483  -0.538   0.899  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.538  -1.557   0.259  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.027  -2.447   1.382  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.553  -0.926  -0.710  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.766  -0.415   0.097  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.036  -2.145  -1.605  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.144  -1.927  -2.642  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.732  -3.237  -3.133  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.942  -3.654  -2.699  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.721  -4.857  -3.135  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.527  -5.109  -4.519  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.896  -3.997  -4.129  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.366  -3.699  -5.434  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.600   3.146  -2.650  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.305   3.118  -0.917  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.969   1.686  -1.738  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.750   2.823  -3.997  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.744   2.663  -3.896  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.075   1.123  -4.428  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.703   0.528  -2.864  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.359   1.829  -1.784  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.682  -0.369  -2.361  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.265   1.771   0.637  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.001   3.030  -0.564  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.262   4.505   1.203  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.195   4.731   3.108  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.005   2.497   5.194  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.225   2.578   3.932  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.764   4.729   5.724  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.041   3.976   5.087  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.630   6.168   5.744  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.922   6.297   3.087  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.155   6.325   3.697  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.668   3.773   2.991  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.047   4.631   0.887  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.928   0.930   0.344  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.718  -0.337  -0.847  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.259  -1.069   1.465  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.951   0.085   1.627  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.176  -2.209  -0.356  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.608  -1.866   2.105  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.659  -3.251   1.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.791  -2.925   1.934  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.469   0.176   0.965  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.363  -1.250   0.483  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.444   0.194  -0.506  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.379  -2.946  -0.940  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.161  -2.555  -2.128  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.942  -1.306  -2.221  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.748  -1.399  -3.516  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.456  -3.048  -1.954  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.789  -4.675  -2.978  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.425  -5.735  -2.553  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.073  -5.886  -4.734  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.944  -5.079  -3.965  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.841  -3.715  -4.071  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.287  -4.037  -5.431  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    7    1                                                  
CONECT    3    2    4   38                                                  
CONECT    4    5    3   39   40                                             
CONECT    5    4    6   41   42                                             
CONECT    6   25    5   43    7                                             
CONECT    7   21    8    2    6                                             
CONECT    8    7    9   44   45                                             
CONECT    9    8   10                                                       
CONECT   10   19   11    9   46                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   47                                             
CONECT   13   14   12   48   49                                             
CONECT   14   13   50                                                       
CONECT   15   17   12   16   51                                             
CONECT   16   15   52                                                       
CONECT   17   19   15   18   53                                             
CONECT   18   17   54                                                       
CONECT   19   10   17   20   55                                             
CONECT   20   19   56                                                       
CONECT   21    7   22   57   58                                             
CONECT   22   21   23   59   60                                             
CONECT   23   22   25   24   61                                             
CONECT   24   23   62   63   64                                             
CONECT   25    6   26   23   27                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   68   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   33   28   30                                                  
CONECT   30   31   29   72                                                  
CONECT   31   30   32   73   74                                             
CONECT   32   31   75                                                       
CONECT   33   29   34   76   77                                             
CONECT   34   33   78                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
    3.2569    2.5119   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.9914   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.2543   -3.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.8020   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.0865   -2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.2073   -1.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594    1.1821   -0.9327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4942    2.2381    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8602    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.7836    1.7825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0221    3.0952    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    3.9868    3.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5559    3.1883    4.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    4.0376    5.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    4.7038    4.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1188    5.6259    5.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    5.4507    3.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4873    6.0276    4.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    4.5024    2.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8177    5.2575    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.3156   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -0.5375    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376   -1.5566    0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0267   -2.4466    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9256   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7659   -0.4147    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -2.1450   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9266   -2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -3.2374   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -3.6539   -2.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -4.8571   -3.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -5.1093   -4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -3.9969   -4.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -3.6993   -5.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    3.1459   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.1177   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.6855   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.8232   -3.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.6626   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    1.1226   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    0.5281   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.8287   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.3689   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    1.7711    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    3.0296   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    4.5051    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    4.7305    3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    2.4967    5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    2.5777    3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    4.7294    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    3.9763    5.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    6.1676    5.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    6.2970    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    6.3252    3.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.7727    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    4.6307    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    0.9303    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -0.3368   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.0688    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    0.0845    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -2.2087   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082   -1.8661    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -3.2511    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912   -2.9245    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.1759    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -1.2498    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    0.1942   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.9464   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -2.5554   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -1.3055   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -1.3995   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -3.0479   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -4.6750   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -5.7354   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -5.8855   -4.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -5.0787   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -3.7149   -4.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -4.0365   -5.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
  4  5  1  0
 29 33  1  0
  3  2  2  0
 33 34  1  0
  6 25  1  0
 31 32  1  0
  7 21  1  0
  7  8  1  1
 21 22  1  0
 25 26  1  1
 22 23  1  0
 23 25  1  0
  8  9  1  0
  2  7  1  0
 25 27  1  0
  6  5  1  0
  6 43  1  6
  6  7  1  0
 27 28  1  0
  2  1  1  0
 23 24  1  0
 28 29  1  0
  4  3  1  0
 10 19  1  0
 19 17  1  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 29 30  2  0
 13 14  1  0
 12 13  1  0
 10  9  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 23 61  1  6
  4 39  1  0
  4 40  1  0
  3 38  1  0
  5 41  1  0
  5 42  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 32 75  1  0
  8 44  1  0
  8 45  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 10 46  1  6
 15 51  1  1
 16 52  1  0
 17 53  1  6
 18 54  1  0
 19 55  1  1
 20 56  1  0
 13 48  1  0
 13 49  1  0
 12 47  1  6
 14 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₈

Average Mass

484.6300 Da

Monoisotopic Mass

484.30362 Da

IUPAC Name

(2S,3S,4R,5R,6S)-2-{[(1S,2R,4aS,8aR)-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3S,4R,5R,6S)-2-{[(1S,2R,4aS,8aR)-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\[H])=C(/C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C(=C([H])C([H])([H])C([H])([H])[C@]12[H])C([H])([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/C26H44O8/c1-16-7-11-26(15-33-24-23(32)22(31)21(30)19(14-29)34-24)17(2)5-4-6-20(26)25(16,3)10-8-18(13-28)9-12-27/h5,9,16,19-24,27-32H,4,6-8,10-15H2,1-3H3/b18-9-/t16-,19+,20-,21+,22-,23+,24+,25+,26-/m1/s1

InChI Key

NRZBODCTCGUFOH-URBTVRDVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Cussonia racemosa	JEOL database	Liva, R. R. H., et al, Phytochemistry 60, 339 (2002)

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	1.07	ALOGPS
logP	0.77	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.09 m³·mol⁻¹	ChemAxon
Polarizability	54.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Liva, R. R. H., et al. (2002). Liva, R. R. H., et al, Phytochemistry 60, 339 (2002). Phytochem..

Showing NP-Card for Cussoside A (NP0028348)

MOL for NP0028348 (Cussoside A)

3D MOL for NP0028348 (Cussoside A)

3D SDF for NP0028348 (Cussoside A)

3D-SDF for NP0028348 (Cussoside A)

PDB for NP0028348 (Cussoside A)

3D PDB for NP0028348 (Cussoside A)

SMILES for NP0028348 (Cussoside A)

INCHI for NP0028348 (Cussoside A)

Structure for NP0028348 (Cussoside A)

3D Structure for NP0028348 (Cussoside A)