NP-MRD: Showing NP-Card for neglignan G (NP0043449)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:51:10 UTC

Updated at

2021-06-30 00:19:08 UTC

NP-MRD ID

NP0043449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neglignan G

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2385093 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. neglignan G is found in Schisandra neglecta. It was first documented in 2013 (Gao, X. -M., et al.). Based on a literature review very few articles have been published on CHEMBL2385093.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102513D          

 66 69  0  0  0  0            999 V2000
   -3.7327   -1.8015   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.3335   -2.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.3233   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -3.5215   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -4.6182   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -3.6368   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.5374   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.3041   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.2044   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.0180   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.6611   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.1366   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.5307   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.6688   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0904   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.4426   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3363   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.3854   -3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.4128   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    2.0129   -3.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    3.0872   -3.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1668    3.1496   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.0270    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.1902    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.1154    3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.1539    3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.4020    3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0117    2.4359    4.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.5387    4.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.9890    1.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1643   -0.5250    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.4662    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598   -3.4219    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -2.7097   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7333   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -2.3033   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -1.9849   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -4.3130   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.5877   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7795   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.6590   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.1181   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.2091    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -0.1991   -5.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.6913   -5.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.3004   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    4.0357   -3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.9557   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4136    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.2397    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    2.3809    4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.5892    5.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    3.3605    5.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    3.4936    5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.4960    4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.7338    5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.9918    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.6049    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5126    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.1215    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.7517    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -4.4628    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.2470    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -3.3133    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -3.7390   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -2.0854   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
  9  3  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 10 11  1  0  0  0  0
  4  6  2  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  2  0  0  0  0
  7  8  2  0  0  0  0
 17 12  2  0  0  0  0
 13 23  1  0  0  0  0
 12  8  1  0  0  0  0
  7 34  1  0  0  0  0
 15 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 16  1  0  0  0  0
 16 17  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
 25 27  1  0  0  0  0
 30 32  1  0  0  0  0
 25 26  2  0  0  0  0
 32 34  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  0  0  0  0
 27 29  1  0  0  0  0
 14 43  1  0  0  0  0
  6 39  1  0  0  0  0
 23 49  1  6  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 30 57  1  1  0  0  0
 32 61  1  1  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
  5 38  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
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 27 50  1  6  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
   -3.7327   -1.8015   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.3335   -2.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.3233   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -3.5215   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -4.6182   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -3.6368   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.5374   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.3041   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.2044   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.0180   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.6611   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.1366   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.5307   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.6688   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0904   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.4426   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3363   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.3854   -3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.4128   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    2.0129   -3.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    3.0872   -3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.1496   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.0270    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.1902    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.1154    3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.1539    3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.4020    3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0117    2.4359    4.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.5387    4.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.9890    1.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1643   -0.5250    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.4662    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598   -3.4219    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -2.7097   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7333   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -2.3033   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -1.9849   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -4.3130   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.5877   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7795   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.6590   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.1181   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.2091    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -0.1991   -5.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.6913   -5.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.3004   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    4.0357   -3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.9557   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4136    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.2397    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    2.3809    4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.5892    5.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    3.3605    5.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    3.4936    5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.4960    4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.7338    5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.9918    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.6049    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5126    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.1215    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.7517    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -4.4628    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.2470    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -3.3133    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -3.7390   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -2.0854   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
  9  3  2  0
 17 18  1  0
 18 19  1  0
  3  4  1  0
  9 10  1  0
 13 14  2  0
 10 11  1  0
  4  6  2  0
  3  2  1  0
 14 15  1  0
  4  5  1  0
  6  7  1  0
  2  1  1  0
 16 15  2  0
  7  8  2  0
 17 12  2  0
 13 23  1  0
 12  8  1  0
  7 34  1  0
 15 22  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 17  1  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
  8  9  1  0
 25 27  1  0
 30 32  1  0
 25 26  2  0
 32 34  1  0
 27 28  1  0
 30 31  1  0
 12 13  1  0
 27 29  1  0
 14 43  1  0
  6 39  1  0
 23 49  1  6
 34 65  1  0
 34 66  1  0
 30 57  1  1
 32 61  1  1
 33 62  1  0
 33 63  1  0
 33 64  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
  5 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 21 47  1  0
 21 48  1  0
 27 50  1  6
 28 51  1  0
 28 52  1  0
 28 53  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
M  END


  Mrv1652306212102513D          

 66 69  0  0  0  0            999 V2000
   -3.7327   -1.8015   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.3335   -2.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.3233   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -3.5215   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -4.6182   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -3.6368   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.5374   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.3041   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.2044   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.0180   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.6611   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.1366   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.5307   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.6688   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0904   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.4426   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3363   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.3854   -3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.4128   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    2.0129   -3.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    3.0872   -3.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1668    3.1496   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.0270    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.1902    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.1154    3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.1539    3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.4020    3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0117    2.4359    4.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.5387    4.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.9890    1.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1643   -0.5250    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.4662    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598   -3.4219    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -2.7097   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7333   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -2.3033   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -1.9849   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -4.3130   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.5877   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7795   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.6590   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.1181   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.2091    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -0.1991   -5.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.6913   -5.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.3004   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    4.0357   -3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.9557   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4136    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.2397    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    2.3809    4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.5892    5.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    3.3605    5.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    3.4936    5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.4960    4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.7338    5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.9918    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.6049    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5126    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.1215    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.7517    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -4.4628    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.2470    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -3.3133    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -3.7390   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -2.0854   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
  9  3  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 10 11  1  0  0  0  0
  4  6  2  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  2  0  0  0  0
  7  8  2  0  0  0  0
 17 12  2  0  0  0  0
 13 23  1  0  0  0  0
 12  8  1  0  0  0  0
  7 34  1  0  0  0  0
 15 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 16  1  0  0  0  0
 16 17  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
 25 27  1  0  0  0  0
 30 32  1  0  0  0  0
 25 26  2  0  0  0  0
 32 34  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  0  0  0  0
 27 29  1  0  0  0  0
 14 43  1  0  0  0  0
  6 39  1  0  0  0  0
 23 49  1  6  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 30 57  1  1  0  0  0
 32 61  1  1  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
  5 38  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
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 27 50  1  6  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(OC([H])([H])[H])=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C1[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14-,21-/m1/s1

> <INCHI_KEY>
IXJHNPVJQUADCS-ZMOMAAQPSA-N

> <FORMULA>
C26H32O8

> <MOLECULAR_WEIGHT>
472.534

> <EXACT_MASS>
472.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.376009106911006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylpropanoate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.025208124333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93558805629731

> <JCHEM_PKA_STRONGEST_BASIC>
-4.29204827689755

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
124.7024

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
   -3.7327   -1.8015   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.3335   -2.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.3233   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -3.5215   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -4.6182   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -3.6368   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.5374   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.3041   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.2044   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.0180   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.6611   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.1366   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.5307   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.6688   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0904   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.4426   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3363   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.3854   -3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.4128   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    2.0129   -3.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    3.0872   -3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.1496   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.0270    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.1902    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.1154    3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.1539    3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.4020    3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0117    2.4359    4.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.5387    4.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.9890    1.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1643   -0.5250    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.4662    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598   -3.4219    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -2.7097   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7333   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -2.3033   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -1.9849   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -4.3130   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.5877   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7795   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.6590   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.1181   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.2091    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -0.1991   -5.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.6913   -5.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.3004   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    4.0357   -3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.9557   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4136    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.2397    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    2.3809    4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.5892    5.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    3.3605    5.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    3.4936    5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.4960    4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.7338    5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.9918    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.6049    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5126    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.1215    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.7517    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -4.4628    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.2470    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -3.3133    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -3.7390   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -2.0854   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
  9  3  2  0
 17 18  1  0
 18 19  1  0
  3  4  1  0
  9 10  1  0
 13 14  2  0
 10 11  1  0
  4  6  2  0
  3  2  1  0
 14 15  1  0
  4  5  1  0
  6  7  1  0
  2  1  1  0
 16 15  2  0
  7  8  2  0
 17 12  2  0
 13 23  1  0
 12  8  1  0
  7 34  1  0
 15 22  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 17  1  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
  8  9  1  0
 25 27  1  0
 30 32  1  0
 25 26  2  0
 32 34  1  0
 27 28  1  0
 30 31  1  0
 12 13  1  0
 27 29  1  0
 14 43  1  0
  6 39  1  0
 23 49  1  6
 34 65  1  0
 34 66  1  0
 30 57  1  1
 32 61  1  1
 33 62  1  0
 33 63  1  0
 33 64  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
  5 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 21 47  1  0
 21 48  1  0
 27 50  1  6
 28 51  1  0
 28 52  1  0
 28 53  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.733  -1.802  -3.598  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.666  -2.333  -2.274  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.391  -2.323  -1.762  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.949  -3.522  -1.209  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.766  -4.618  -1.186  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.676  -3.637  -0.671  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.204  -2.537  -0.680  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.223  -1.304  -1.224  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.550  -1.204  -1.716  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.004   0.018  -2.163  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.758   0.661  -1.134  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.688  -0.137  -1.280  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.111   0.531  -0.089  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.941   1.669  -0.198  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.346   2.090  -1.445  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.966   1.443  -2.592  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.135   0.336  -2.545  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.781  -0.385  -3.658  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.335   0.413  -4.750  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.521   2.013  -3.699  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.281   3.087  -3.115  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.167   3.150  -1.681  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.705   0.027   1.299  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.609   1.190   2.162  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.285   1.115   3.187  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.999   0.154   3.430  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.248   2.402   3.991  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.012   2.436   4.850  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.500   2.539   4.854  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.700  -0.989   1.946  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.164  -0.525   1.874  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.491  -2.466   1.491  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.460  -3.422   2.204  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.563  -2.710  -0.032  0.00  0.00           C+0
HETATM   35  H   UNK     0      -3.965  -0.733  -3.568  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.558  -2.303  -4.114  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.819  -1.985  -4.176  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.612  -4.313  -1.568  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.369  -4.588  -0.241  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.170   0.780  -0.217  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.027   1.659  -1.493  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.685   0.118  -0.922  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.283   2.209   0.679  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.345  -0.199  -5.351  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.179   0.691  -5.388  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.219   1.300  -4.423  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.929   4.036  -3.537  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.336   2.956  -3.379  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.296  -0.414   1.234  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.237   3.240   3.283  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.913   2.381   4.229  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.041   1.589   5.545  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.062   3.361   5.434  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.500   3.494   5.389  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.404   2.496   4.236  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.567   1.734   5.594  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.472  -0.992   3.022  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.571  -0.605   0.862  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.264   0.513   2.209  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.801  -1.121   2.535  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.489  -2.752   1.844  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.159  -4.463   2.041  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.460  -3.247   3.285  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.484  -3.313   1.833  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.889  -3.739  -0.236  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.324  -2.085  -0.511  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    9    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   38                                                       
CONECT    6    4    7   39                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7   12    9                                                  
CONECT    9    3   10    8                                                  
CONECT   10    9   11                                                       
CONECT   11   10   40   41   42                                             
CONECT   12   17    8   13                                                  
CONECT   13   14   23   12                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   20   17                                                  
CONECT   17   18   12   16                                                  
CONECT   18   17   19                                                       
CONECT   19   18   44   45   46                                             
CONECT   20   21   16                                                       
CONECT   21   22   20   47   48                                             
CONECT   22   15   21                                                       
CONECT   23   13   24   30   49                                             
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   50                                             
CONECT   28   27   51   52   53                                             
CONECT   29   27   54   55   56                                             
CONECT   30   23   32   31   57                                             
CONECT   31   30   58   59   60                                             
CONECT   32   33   30   34   61                                             
CONECT   33   32   62   63   64                                             
CONECT   34    7   32   65   66                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   14                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
   -3.7327   -1.8015   -3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.3335   -2.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -2.3233   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -3.5215   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -4.6182   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -3.6368   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.5374   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.3041   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.2044   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.0180   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.6611   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.1366   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.5307   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    1.6688   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.0904   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.4426   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3363   -2.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.3854   -3.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.4128   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    2.0129   -3.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    3.0872   -3.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.1496   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.0270    1.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6087    1.1902    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    1.1154    3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.1539    3.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    2.4020    3.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0117    2.4359    4.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.5387    4.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.9890    1.9461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1643   -0.5250    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.4662    1.4906 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598   -3.4219    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -2.7097   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7333   -3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -2.3033   -4.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -1.9849   -4.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -4.3130   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -4.5877   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7795   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.6590   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.1181   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    2.2091    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -0.1991   -5.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.6913   -5.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.3004   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    4.0357   -3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    2.9557   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.4136    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.2397    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    2.3809    4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    1.5892    5.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    3.3605    5.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    3.4936    5.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.4960    4.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    1.7338    5.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.9918    3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -0.6049    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.5126    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.1215    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -2.7517    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -4.4628    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.2470    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -3.3133    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   -3.7390   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -2.0854   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
  9  3  2  0
 17 18  1  0
 18 19  1  0
  3  4  1  0
  9 10  1  0
 13 14  2  0
 10 11  1  0
  4  6  2  0
  3  2  1  0
 14 15  1  0
  4  5  1  0
  6  7  1  0
  2  1  1  0
 16 15  2  0
  7  8  2  0
 17 12  2  0
 13 23  1  0
 12  8  1  0
  7 34  1  0
 15 22  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 17  1  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
  8  9  1  0
 25 27  1  0
 30 32  1  0
 25 26  2  0
 32 34  1  0
 27 28  1  0
 30 31  1  0
 12 13  1  0
 27 29  1  0
 14 43  1  0
  6 39  1  0
 23 49  1  6
 34 65  1  0
 34 66  1  0
 30 57  1  1
 32 61  1  1
 33 62  1  0
 33 63  1  0
 33 64  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
  5 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 21 47  1  0
 21 48  1  0
 27 50  1  6
 28 51  1  0
 28 52  1  0
 28 53  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₈

Average Mass

472.5340 Da

Monoisotopic Mass

472.20972 Da

IUPAC Name

(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylpropanoate

Traditional Name

(9R,10R,11R)-5-hydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(OC([H])([H])[H])=C1OC([H])([H])[H])C1=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C1[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14-,21-/m1/s1

InChI Key

IXJHNPVJQUADCS-ZMOMAAQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Schisandra neglecta	JEOL database	Gao, X. -M., et al, J. Nat. Prod. 76, 1052 (2013)

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
Benzodioxole
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.21	ALOGPS
logP	5.03	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.7 m³·mol⁻¹	ChemAxon
Polarizability	50.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

30787803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71726172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao, X. -M., et al. (2013). Gao, X. -M., et al, J. Nat. Prod. 76, 1052 (2013). J. Nat. Prod..

Showing NP-Card for neglignan G (NP0043449)

MOL for NP0043449 (neglignan G)

3D MOL for NP0043449 (neglignan G)

3D SDF for NP0043449 (neglignan G)

3D-SDF for NP0043449 (neglignan G)

PDB for NP0043449 (neglignan G)

3D PDB for NP0043449 (neglignan G)

SMILES for NP0043449 (neglignan G)

INCHI for NP0043449 (neglignan G)

Structure for NP0043449 (neglignan G)

3D Structure for NP0043449 (neglignan G)