NP-MRD: Showing NP-Card for tiegusanin G (NP0034504)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:12:57 UTC

Updated at

2021-06-30 00:04:55 UTC

NP-MRD ID

NP0034504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tiegusanin G

Provided By

JEOL Database JEOL Logo

Description

Tiegusanin G belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. tiegusanin G is found in Schisandra propinqua var. sinensis and Schisandra propinqua var.sinensis. tiegusanin G was first documented in 2009 (PMID: 19413342). Based on a literature review very few articles have been published on tiegusanin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120123D          

 88 92  0  0  0  0            999 V2000
    0.3492   -6.2346   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -6.4451    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.5418    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -5.8996    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -4.1144    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.4939    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5966    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1618    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097   -1.7256    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -2.6026    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.2482    2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -3.0496    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -4.3050    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.9847    3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.6006    3.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.9055    5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.0859    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.1713    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    2.0260    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.4579    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.4801    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.1375    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.1017    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    2.3484    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.6907    3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.7616    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.0322    4.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.8255    5.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    2.0621    4.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0285    3.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2791    3.2218    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.7889   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    1.9956   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.1071   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.2944   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.3944   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    3.7428   -3.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    5.0071   -4.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    5.5910   -4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    6.7816   -5.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    7.3946   -5.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    6.8152   -5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    5.6246   -4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.3440   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514   -0.1383   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.8140   -0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2648   -2.1372   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.6890   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.0821   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -5.3356   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -6.1791    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -7.4672    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -6.9453    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -5.2756    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -5.7505    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.7087    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -3.5788    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -4.9569    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -4.1794    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -4.7899    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.6052    5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -0.3449    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.9803    5.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7783    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.9937    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.0507    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.6367    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9260    6.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.8094    5.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.2962    6.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    3.9882    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    2.6928    3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.5290   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.0265   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    3.0844   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    5.1228   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    7.2262   -5.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    8.3196   -6.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    7.2876   -5.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    5.1877   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -0.2282   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.8894   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.3685   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.7786   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -3.1827   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.4928   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -2.0237   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.7292   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 44  1  0  0  0  0
 44 32  1  0  0  0  0
 22 32  1  0  0  0  0
  9  8  1  0  0  0  0
 38 39  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  2  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 22 21  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
 11 12  1  0  0  0  0
 39 40  1  0  0  0  0
 12 13  1  0  0  0  0
 21 20  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  2  0  0  0  0
 27 28  1  0  0  0  0
 40 41  2  0  0  0  0
 18 19  1  0  0  0  0
 25 24  2  0  0  0  0
  9 20  2  0  0  0  0
 34 36  1  0  0  0  0
 20 17  1  0  0  0  0
 41 42  1  0  0  0  0
 17 14  2  0  0  0  0
 24 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 25  1  0  0  0  0
 37 38  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
 14 11  1  0  0  0  0
  3  5  1  0  0  0  0
 42 43  2  0  0  0  0
  5  6  2  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
 44 45  1  0  0  0  0
 43 38  1  0  0  0  0
 46 47  1  0  0  0  0
  3  2  2  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 21  2  0  0  0  0
  3  4  1  0  0  0  0
 33 34  1  0  0  0  0
  8 46  1  0  0  0  0
 46 48  1  6  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
 23 67  1  0  0  0  0
 10 57  1  0  0  0  0
  8 56  1  1  0  0  0
 44 81  1  6  0  0  0
 32 73  1  1  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 47 85  1  0  0  0  0
 47 86  1  0  0  0  0
 47 87  1  0  0  0  0
  2 52  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
 48 88  1  0  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    0.3492   -6.2346   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -6.4451    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.5418    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -5.8996    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -4.1144    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.4939    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5966    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1618    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097   -1.7256    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -2.6026    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.2482    2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -3.0496    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -4.3050    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.9847    3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.6006    3.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.9055    5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.0859    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.1713    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    2.0260    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.4579    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.4801    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.1375    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.1017    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    2.3484    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.6907    3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.7616    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.0322    4.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.8255    5.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    2.0621    4.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0285    3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    3.2218    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.7889   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    1.9956   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.1071   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.2944   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.3944   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    3.7428   -3.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    5.0071   -4.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    5.5910   -4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    6.7816   -5.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    7.3946   -5.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    6.8152   -5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    5.6246   -4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.3440   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514   -0.1383   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.8140   -0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2648   -2.1372   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.6890   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.0821   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -5.3356   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -6.1791    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -7.4672    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -6.9453    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -5.2756    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -5.7505    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.7087    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -3.5788    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -4.9569    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -4.1794    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -4.7899    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.6052    5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -0.3449    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.9803    5.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7783    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.9937    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.0507    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.6367    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9260    6.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.8094    5.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.2962    6.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    3.9882    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    2.6928    3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.5290   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.0265   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    3.0844   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    5.1228   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    7.2262   -5.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    8.3196   -6.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    7.2876   -5.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    5.1877   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -0.2282   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.8894   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.3685   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.7786   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -3.1827   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.4928   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -2.0237   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.7292   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 44  1  0
 44 32  1  0
 22 32  1  0
  9  8  1  0
 38 39  2  0
 26 27  1  0
 22 23  2  0
 17 18  1  0
 23 24  1  0
 14 15  1  0
 22 21  1  0
 15 16  1  0
 34 35  2  0
 11 12  1  0
 39 40  1  0
 12 13  1  0
 21 20  1  0
 32 33  1  0
 36 37  2  0
 27 28  1  0
 40 41  2  0
 18 19  1  0
 25 24  2  0
  9 20  2  0
 34 36  1  0
 20 17  1  0
 41 42  1  0
 17 14  2  0
 24 31  1  0
 31 30  1  0
 30 29  1  0
 29 25  1  0
 37 38  1  0
  8  7  1  0
  7  5  1  0
 14 11  1  0
  3  5  1  0
 42 43  2  0
  5  6  2  0
 11 10  2  0
 10  9  1  0
 44 45  1  0
 43 38  1  0
 46 47  1  0
  3  2  2  0
 25 26  1  0
  2  1  1  0
 26 21  2  0
  3  4  1  0
 33 34  1  0
  8 46  1  0
 46 48  1  6
 36 74  1  0
 37 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 23 67  1  0
 10 57  1  0
  8 56  1  1
 44 81  1  6
 32 73  1  1
 16 61  1  0
 16 62  1  0
 16 63  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 30 71  1  0
 30 72  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 47 85  1  0
 47 86  1  0
 47 87  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
 48 88  1  0
M  END


  Mrv1652306202120123D          

 88 92  0  0  0  0            999 V2000
    0.3492   -6.2346   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -6.4451    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.5418    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -5.8996    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -4.1144    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.4939    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5966    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1618    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097   -1.7256    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -2.6026    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.2482    2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -3.0496    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -4.3050    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.9847    3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.6006    3.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.9055    5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.0859    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.1713    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    2.0260    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.4579    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.4801    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.1375    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.1017    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    2.3484    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.6907    3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.7616    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.0322    4.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.8255    5.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    2.0621    4.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0285    3.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2791    3.2218    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.7889   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    1.9956   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.1071   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.2944   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.3944   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    3.7428   -3.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    5.0071   -4.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    5.5910   -4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    6.7816   -5.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    7.3946   -5.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    6.8152   -5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    5.6246   -4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.3440   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514   -0.1383   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.8140   -0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2648   -2.1372   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.6890   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.0821   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -5.3356   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -6.1791    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -7.4672    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -6.9453    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -5.2756    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -5.7505    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.7087    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -3.5788    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -4.9569    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -4.1794    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -4.7899    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.6052    5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -0.3449    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.9803    5.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7783    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.9937    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.0507    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.6367    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9260    6.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.8094    5.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.2962    6.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    3.9882    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    2.6928    3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.5290   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.0265   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    3.0844   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    5.1228   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    7.2262   -5.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    8.3196   -6.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    7.2876   -5.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    5.1877   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -0.2282   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.8894   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.3685   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.7786   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -3.1827   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.4928   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -2.0237   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.7292   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 44  1  0  0  0  0
 44 32  1  0  0  0  0
 22 32  1  0  0  0  0
  9  8  1  0  0  0  0
 38 39  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  2  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 22 21  1  0  0  0  0
 15 16  1  0  0  0  0
 34 35  2  0  0  0  0
 11 12  1  0  0  0  0
 39 40  1  0  0  0  0
 12 13  1  0  0  0  0
 21 20  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  2  0  0  0  0
 27 28  1  0  0  0  0
 40 41  2  0  0  0  0
 18 19  1  0  0  0  0
 25 24  2  0  0  0  0
  9 20  2  0  0  0  0
 34 36  1  0  0  0  0
 20 17  1  0  0  0  0
 41 42  1  0  0  0  0
 17 14  2  0  0  0  0
 24 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 25  1  0  0  0  0
 37 38  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
 14 11  1  0  0  0  0
  3  5  1  0  0  0  0
 42 43  2  0  0  0  0
  5  6  2  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
 44 45  1  0  0  0  0
 43 38  1  0  0  0  0
 46 47  1  0  0  0  0
  3  2  2  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 21  2  0  0  0  0
  3  4  1  0  0  0  0
 33 34  1  0  0  0  0
  8 46  1  0  0  0  0
 46 48  1  6  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
 23 67  1  0  0  0  0
 10 57  1  0  0  0  0
  8 56  1  1  0  0  0
 44 81  1  6  0  0  0
 32 73  1  1  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 47 85  1  0  0  0  0
 47 86  1  0  0  0  0
 47 87  1  0  0  0  0
  2 52  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
 48 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C2[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O11/c1-9-20(2)36(39)48-35-24-18-25(41-5)31(42-6)33(43-7)29(24)28-23(17-26-32(34(28)44-8)46-19-45-26)30(21(3)37(35,4)40)47-27(38)16-15-22-13-11-10-12-14-22/h9-18,21,30,35,40H,19H2,1-8H3/b16-15+,20-9-/t21-,30+,35-,37-/m0/s1

> <INCHI_KEY>
SXBFZXGHYJARIG-GHSHVXGZSA-N

> <FORMULA>
C37H40O11

> <MOLECULAR_WEIGHT>
660.716

> <EXACT_MASS>
660.257062108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.76579553184996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
6.462682222333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587439988857415

> <JCHEM_PKA_STRONGEST_BASIC>
-3.416653748873766

> <JCHEM_POLAR_SURFACE_AREA>
128.21

> <JCHEM_REFRACTIVITY>
177.09709999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    0.3492   -6.2346   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -6.4451    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.5418    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -5.8996    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -4.1144    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.4939    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5966    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1618    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097   -1.7256    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -2.6026    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.2482    2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -3.0496    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -4.3050    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.9847    3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.6006    3.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.9055    5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.0859    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.1713    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    2.0260    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.4579    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.4801    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.1375    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.1017    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    2.3484    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.6907    3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.7616    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.0322    4.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.8255    5.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    2.0621    4.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0285    3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    3.2218    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.7889   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    1.9956   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.1071   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.2944   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.3944   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    3.7428   -3.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    5.0071   -4.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    5.5910   -4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    6.7816   -5.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    7.3946   -5.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    6.8152   -5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    5.6246   -4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.3440   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514   -0.1383   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.8140   -0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2648   -2.1372   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.6890   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.0821   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -5.3356   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -6.1791    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -7.4672    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -6.9453    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -5.2756    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -5.7505    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.7087    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -3.5788    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -4.9569    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -4.1794    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -4.7899    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.6052    5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -0.3449    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.9803    5.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7783    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.9937    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.0507    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.6367    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9260    6.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.8094    5.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.2962    6.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    3.9882    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    2.6928    3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.5290   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.0265   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    3.0844   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    5.1228   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    7.2262   -5.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    8.3196   -6.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    7.2876   -5.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    5.1877   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -0.2282   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.8894   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.3685   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.7786   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -3.1827   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.4928   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -2.0237   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.7292   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 44  1  0
 44 32  1  0
 22 32  1  0
  9  8  1  0
 38 39  2  0
 26 27  1  0
 22 23  2  0
 17 18  1  0
 23 24  1  0
 14 15  1  0
 22 21  1  0
 15 16  1  0
 34 35  2  0
 11 12  1  0
 39 40  1  0
 12 13  1  0
 21 20  1  0
 32 33  1  0
 36 37  2  0
 27 28  1  0
 40 41  2  0
 18 19  1  0
 25 24  2  0
  9 20  2  0
 34 36  1  0
 20 17  1  0
 41 42  1  0
 17 14  2  0
 24 31  1  0
 31 30  1  0
 30 29  1  0
 29 25  1  0
 37 38  1  0
  8  7  1  0
  7  5  1  0
 14 11  1  0
  3  5  1  0
 42 43  2  0
  5  6  2  0
 11 10  2  0
 10  9  1  0
 44 45  1  0
 43 38  1  0
 46 47  1  0
  3  2  2  0
 25 26  1  0
  2  1  1  0
 26 21  2  0
  3  4  1  0
 33 34  1  0
  8 46  1  0
 46 48  1  6
 36 74  1  0
 37 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 23 67  1  0
 10 57  1  0
  8 56  1  1
 44 81  1  6
 32 73  1  1
 16 61  1  0
 16 62  1  0
 16 63  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 30 71  1  0
 30 72  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 47 85  1  0
 47 86  1  0
 47 87  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
 48 88  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.349  -6.235  -0.179  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.761  -6.445   0.802  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.666  -5.542   1.226  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.797  -5.900   2.143  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.650  -4.114   0.819  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.647  -3.494   0.477  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.407  -3.597   0.948  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.283  -2.162   0.748  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.910  -1.726   1.605  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.015  -2.603   1.762  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.149  -2.248   2.497  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.243  -3.050   2.692  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.264  -4.305   2.027  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.190  -0.985   3.089  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.305  -0.601   3.798  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.119  -0.906   5.180  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.129  -0.086   2.918  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.200   1.171   3.482  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.017   2.026   2.680  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.953  -0.458   2.223  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.188   0.480   2.158  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.528   1.137   0.939  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.561   2.102   0.947  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.244   2.348   2.118  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.951   1.691   3.284  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.927   0.762   3.339  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.636   0.032   4.464  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.498   0.826   5.640  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.785   2.062   4.295  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.622   3.029   3.633  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.279   3.222   2.248  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.175   0.789  -0.375  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.197   1.996  -1.180  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.232   2.107  -2.048  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.123   1.294  -2.224  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.093   3.394  -2.756  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.990   3.743  -3.690  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.948   5.007  -4.437  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.745   5.591  -4.858  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.752   6.782  -5.590  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.959   7.395  -5.917  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.162   6.815  -5.518  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.156   5.625  -4.787  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.526  -0.344  -1.188  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.051  -0.138  -1.296  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.142  -1.814  -0.790  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.265  -2.137  -1.335  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.995  -2.689  -1.573  0.00  0.00           O+0
HETATM   49  H   UNK     0       0.387  -7.082  -0.871  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.220  -5.336  -0.786  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.309  -6.179   0.344  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.843  -7.467   1.170  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.748  -6.945   2.466  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.770  -5.276   3.043  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.760  -5.750   1.645  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.196  -1.709   1.149  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.964  -3.579   1.288  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.463  -4.957   2.391  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.210  -4.179   0.940  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.217  -4.790   2.258  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.026  -0.605   5.713  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.279  -0.345   5.603  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.976  -1.980   5.337  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.077   1.778   2.790  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.726   1.994   1.624  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.874   3.051   3.037  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.847   2.637   0.046  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.463   0.926   6.145  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.061   1.809   5.436  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.177   0.296   6.319  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.531   3.988   4.154  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.663   2.693   3.694  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.216   0.529  -0.158  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.260   4.027  -2.475  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.827   3.084  -3.919  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.210   5.123  -4.635  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.187   7.226  -5.910  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.964   8.320  -6.488  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.106   7.288  -5.777  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.106   5.188  -4.487  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.193  -0.228  -2.231  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.291   0.889  -1.587  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.563  -0.369  -0.357  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.482  -0.779  -2.073  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.529  -3.183  -1.141  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.043  -1.493  -0.917  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.293  -2.024  -2.425  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.872  -2.729  -1.140  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   53   54   55                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   46   56                                             
CONECT    9    8   20   10                                                  
CONECT   10   11    9   57                                                  
CONECT   11   12   14   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   58   59   60                                             
CONECT   14   15   17   11                                                  
CONECT   15   14   16                                                       
CONECT   16   15   61   62   63                                             
CONECT   17   18   20   14                                                  
CONECT   18   17   19                                                       
CONECT   19   18   64   65   66                                             
CONECT   20   21    9   17                                                  
CONECT   21   22   20   26                                                  
CONECT   22   32   23   21                                                  
CONECT   23   22   24   67                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   29   26                                                  
CONECT   26   27   25   21                                                  
CONECT   27   26   28                                                       
CONECT   28   27   68   69   70                                             
CONECT   29   30   25                                                       
CONECT   30   31   29   71   72                                             
CONECT   31   24   30                                                       
CONECT   32   44   22   33   73                                             
CONECT   33   32   34                                                       
CONECT   34   35   36   33                                                  
CONECT   35   34                                                            
CONECT   36   37   34   74                                                  
CONECT   37   36   38   75                                                  
CONECT   38   39   37   43                                                  
CONECT   39   38   40   76                                                  
CONECT   40   39   41   77                                                  
CONECT   41   40   42   78                                                  
CONECT   42   41   43   79                                                  
CONECT   43   42   38   80                                                  
CONECT   44   46   32   45   81                                             
CONECT   45   44   82   83   84                                             
CONECT   46   44   47    8   48                                             
CONECT   47   46   85   86   87                                             
CONECT   48   46   88                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
CONECT   81   44                                                            
CONECT   82   45                                                            
CONECT   83   45                                                            
CONECT   84   45                                                            
CONECT   85   47                                                            
CONECT   86   47                                                            
CONECT   87   47                                                            
CONECT   88   48                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
    0.3492   -6.2346   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -6.4451    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -5.5418    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -5.8996    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -4.1144    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -3.4939    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5966    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1618    0.7478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097   -1.7256    1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -2.6026    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -2.2482    2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428   -3.0496    2.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -4.3050    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.9847    3.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -0.6006    3.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -0.9055    5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.0859    2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    1.1713    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    2.0260    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -0.4579    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.4801    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.1375    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    2.1017    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    2.3484    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.6907    3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.7616    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.0322    4.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.8255    5.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    2.0621    4.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.0285    3.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    3.2218    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.7889   -0.3749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    1.9956   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.1071   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.2944   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.3944   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    3.7428   -3.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    5.0071   -4.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    5.5910   -4.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    6.7816   -5.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    7.3946   -5.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    6.8152   -5.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    5.6246   -4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.3440   -1.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514   -0.1383   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.8140   -0.7900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2648   -2.1372   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.6890   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -7.0821   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -5.3356   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -6.1791    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -7.4672    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -6.9453    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -5.2756    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -5.7505    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -1.7087    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -3.5788    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -4.9569    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -4.1794    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -4.7899    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.6052    5.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -0.3449    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.9803    5.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7783    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    1.9937    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.0507    3.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    2.6367    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.9260    6.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606    1.8094    5.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.2962    6.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310    3.9882    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    2.6928    3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.5290   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.0265   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    3.0844   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    5.1228   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    7.2262   -5.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    8.3196   -6.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    7.2876   -5.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    5.1877   -4.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -0.2282   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.8894   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -0.3685   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.7786   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -3.1827   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.4928   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -2.0237   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -2.7292   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 44  1  0
 44 32  1  0
 22 32  1  0
  9  8  1  0
 38 39  2  0
 26 27  1  0
 22 23  2  0
 17 18  1  0
 23 24  1  0
 14 15  1  0
 22 21  1  0
 15 16  1  0
 34 35  2  0
 11 12  1  0
 39 40  1  0
 12 13  1  0
 21 20  1  0
 32 33  1  0
 36 37  2  0
 27 28  1  0
 40 41  2  0
 18 19  1  0
 25 24  2  0
  9 20  2  0
 34 36  1  0
 20 17  1  0
 41 42  1  0
 17 14  2  0
 24 31  1  0
 31 30  1  0
 30 29  1  0
 29 25  1  0
 37 38  1  0
  8  7  1  0
  7  5  1  0
 14 11  1  0
  3  5  1  0
 42 43  2  0
  5  6  2  0
 11 10  2  0
 10  9  1  0
 44 45  1  0
 43 38  1  0
 46 47  1  0
  3  2  2  0
 25 26  1  0
  2  1  1  0
 26 21  2  0
  3  4  1  0
 33 34  1  0
  8 46  1  0
 46 48  1  6
 36 74  1  0
 37 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 23 67  1  0
 10 57  1  0
  8 56  1  1
 44 81  1  6
 32 73  1  1
 16 61  1  0
 16 62  1  0
 16 63  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 30 71  1  0
 30 72  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 47 85  1  0
 47 86  1  0
 47 87  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
 48 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀O₁₁

Average Mass

660.7160 Da

Monoisotopic Mass

660.25706 Da

IUPAC Name

(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C2[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H40O11/c1-9-20(2)36(39)48-35-24-18-25(41-5)31(42-6)33(43-7)29(24)28-23(17-26-32(34(28)44-8)46-19-45-26)30(21(3)37(35,4)40)47-27(38)16-15-22-13-11-10-12-14-22/h9-18,21,30,35,40H,19H2,1-8H3/b16-15+,20-9-/t21-,30+,35-,37-/m0/s1

InChI Key

SXBFZXGHYJARIG-GHSHVXGZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Schisandra propinqua var. sinensis	JEOL database	Li, X. -N., et al, J. Nat. Prod. 72, 1133 (2009)
Schisandra propinqua var.sinensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Cinnamic acid or derivatives
Cinnamic acid ester
Benzodioxole
Anisole
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.3	ALOGPS
logP	6.46	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.1 m³·mol⁻¹	ChemAxon
Polarizability	70.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34555002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li XN, Pu JX, Du X, Yang LM, An HM, Lei C, He F, Luo X, Zheng YT, Lu Y, Xiao WL, Sun HD: Lignans with anti-HIV activity from Schisandra propinqua var. sinensis. J Nat Prod. 2009 Jun;72(6):1133-41. doi: 10.1021/np900123z. [PubMed:19413342 ]
Li, X. -N., et al. (2009). Li, X. -N., et al, J. Nat. Prod. 72, 1133 (2009). J. Nat. Prod..

Showing NP-Card for tiegusanin G (NP0034504)

MOL for NP0034504 (tiegusanin G)

3D MOL for NP0034504 (tiegusanin G)

3D SDF for NP0034504 (tiegusanin G)

3D-SDF for NP0034504 (tiegusanin G)

PDB for NP0034504 (tiegusanin G)

3D PDB for NP0034504 (tiegusanin G)

SMILES for NP0034504 (tiegusanin G)

INCHI for NP0034504 (tiegusanin G)

Structure for NP0034504 (tiegusanin G)

3D Structure for NP0034504 (tiegusanin G)