NP-MRD: Showing NP-Card for polysperlignan H (NP0036562)

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Record Information

Version

2.0

Created at

2021-06-20 19:42:09 UTC

Updated at

2021-06-30 00:08:16 UTC

NP-MRD ID

NP0036562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polysperlignan H

Provided By

JEOL Database JEOL Logo

Description

(8R,9S,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate 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. polysperlignan H is found in Kadsura polysperma. polysperlignan H was first documented in 2012 (Dong, K., et al.). Based on a literature review very few articles have been published on (8R,9S,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121423D          

 80 83  0  0  0  0            999 V2000
   -1.9679    1.7763    5.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    2.5454    4.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.3582    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.2157    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.2368    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.0876    2.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.7214    1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.7600    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.8557    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.8465    3.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.9740    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.0735    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.1052    2.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.1309    3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0297    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -1.1298    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.2019    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.1967   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.2499   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -1.1592   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.0518   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    0.9572   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.9028   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    1.9553   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.8271   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.9526   -2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.4555   -2.8738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0478    0.1685   -2.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -2.5292    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -2.3479    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -3.6092   -0.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9057   -4.9982    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.5896   -0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8742   -4.1158    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -2.2760   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1645   -1.8459   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.4012   -3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -3.2132   -3.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -1.8466   -4.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -1.8371   -5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4338   -4.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.8756   -5.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.1502    5.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.4767    6.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    1.1440    5.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    3.3550    4.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    3.9282    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    3.7930    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    2.5967    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    2.7258    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.3700    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    3.7571    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    0.8861    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.6658    4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.6591    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -1.7345    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.9479   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    2.6862   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.9202   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.8398   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    1.3705   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    2.1750   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.9111    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -1.5032    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -3.4990   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -5.7942   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -5.1754    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -5.0873    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -4.3377   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -4.1452    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -3.5022    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -5.1410    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -2.5164   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.2508   -6.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.8581   -6.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.3968   -5.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -1.5196   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.4460   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.1649   -5.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.9081   -6.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 29  1  0  0  0  0
 23 18  2  0  0  0  0
 16 35  1  0  0  0  0
 37 38  2  0  0  0  0
 29 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 33  1  0  0  0  0
 31 33  1  0  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 39 40  1  0  0  0  0
 31 32  1  0  0  0  0
 17  8  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  1  0  0  0  0
 42 41  1  0  0  0  0
  8  7  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 41 39  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 13 14  1  0  0  0  0
 22 21  2  0  0  0  0
  7  5  1  0  0  0  0
 18 19  1  0  0  0  0
 39 37  1  0  0  0  0
 19 20  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 41 77  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 20 57  1  0  0  0  0
 15 56  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  1  0  0  0
 35 73  1  6  0  0  0
 31 65  1  6  0  0  0
 33 69  1  6  0  0  0
 30 64  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -1.9679    1.7763    5.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    2.5454    4.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.3582    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.2157    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.2368    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.0876    2.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.7214    1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.7600    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.8557    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.8465    3.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.9740    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.0735    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.1052    2.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.1309    3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0297    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -1.1298    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.2019    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.1967   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.2499   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -1.1592   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.0518   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    0.9572   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.9028   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    1.9553   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.8271   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.9526   -2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.4555   -2.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.1685   -2.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -2.5292    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -2.3479    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -3.6092   -0.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9057   -4.9982    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.5896   -0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8742   -4.1158    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -2.2760   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1645   -1.8459   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.4012   -3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -3.2132   -3.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -1.8466   -4.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -1.8371   -5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4338   -4.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.8756   -5.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.1502    5.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.4767    6.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    1.1440    5.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    3.3550    4.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    3.9282    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    3.7930    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    2.5967    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    2.7258    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.3700    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    3.7571    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    0.8861    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.6658    4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.6591    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -1.7345    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.9479   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    2.6862   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.9202   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.8398   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    1.3705   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    2.1750   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.9111    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -1.5032    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -3.4990   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -5.7942   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -5.1754    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -5.0873    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -4.3377   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -4.1452    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -3.5022    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -5.1410    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -2.5164   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.2508   -6.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.8581   -6.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.3968   -5.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -1.5196   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.4460   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.1649   -5.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.9081   -6.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 28  1  0
 28 27  1  0
 27 26  1  0
 26 22  1  0
 22 23  1  0
 19 29  1  0
 23 18  2  0
 16 35  1  0
 37 38  2  0
 29 31  1  0
 36 37  1  0
 35 33  1  0
 31 33  1  0
 16 17  1  0
 29 30  1  0
 39 40  1  0
 31 32  1  0
 17  8  2  0
 33 34  1  0
 35 36  1  0
 17 18  1  0
 23 24  1  0
  8  9  1  0
 24 25  1  0
 42 41  1  0
  8  7  1  0
  9 12  2  0
  9 10  1  0
 41 39  2  0
 10 11  1  0
 12 15  1  0
 12 13  1  0
 15 16  2  0
 13 14  1  0
 22 21  2  0
  7  5  1  0
 18 19  1  0
 39 37  1  0
 19 20  2  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
 20 21  1  0
  5  6  2  0
  3  4  1  0
 42 78  1  0
 42 79  1  0
 42 80  1  0
 41 77  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 20 57  1  0
 15 56  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  1
 35 73  1  6
 31 65  1  6
 33 69  1  6
 30 64  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
M  END


  Mrv1652306202121423D          

 80 83  0  0  0  0            999 V2000
   -1.9679    1.7763    5.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    2.5454    4.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.3582    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.2157    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.2368    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.0876    2.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.7214    1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.7600    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.8557    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.8465    3.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.9740    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.0735    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.1052    2.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.1309    3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0297    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -1.1298    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.2019    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.1967   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.2499   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -1.1592   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.0518   -1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    0.9572   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    0.9028   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    1.9553   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.8271   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.9526   -2.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.4555   -2.8738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0478    0.1685   -2.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -2.5292    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -2.3479    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -3.6092   -0.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9057   -4.9982    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.5896   -0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8742   -4.1158    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -2.2760   -0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1645   -1.8459   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.4012   -3.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -3.2132   -3.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -1.8466   -4.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -1.8371   -5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4338   -4.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.8756   -5.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.1502    5.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    2.4767    6.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    1.1440    5.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    3.3550    4.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    3.9282    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    3.7930    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    2.5967    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    2.7258    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.3700    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    3.7571    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    0.8861    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.6658    4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.6591    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -1.7345    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.9479   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    2.6862   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.9202   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.8398   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    1.3705   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    2.1750   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.9111    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -1.5032    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -3.4990   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -5.7942   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -5.1754    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -5.0873    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -4.3377   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -4.1452    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -3.5022    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -5.1410    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -2.5164   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.2508   -6.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.8581   -6.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.3968   -5.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -1.5196   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.4460   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.1649   -5.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.9081   -6.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 29  1  0  0  0  0
 23 18  2  0  0  0  0
 16 35  1  0  0  0  0
 37 38  2  0  0  0  0
 29 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 33  1  0  0  0  0
 31 33  1  0  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 39 40  1  0  0  0  0
 31 32  1  0  0  0  0
 17  8  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
  8  9  1  0  0  0  0
 24 25  1  0  0  0  0
 42 41  1  0  0  0  0
  8  7  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 41 39  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 13 14  1  0  0  0  0
 22 21  2  0  0  0  0
  7  5  1  0  0  0  0
 18 19  1  0  0  0  0
 39 37  1  0  0  0  0
 19 20  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 41 77  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 20 57  1  0  0  0  0
 15 56  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 29 63  1  1  0  0  0
 35 73  1  6  0  0  0
 31 65  1  6  0  0  0
 33 69  1  6  0  0  0
 30 64  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C([H])C3=C(OC([H])([H])O3)C(OC([H])([H])[H])=C2C2=C(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O10/c1-10-15(3)31(34)41-26-18(6)17(5)25(33)19-12-22-28(40-14-39-22)29(38-9)23(19)24-20(26)13-21(36-7)27(37-8)30(24)42-32(35)16(4)11-2/h10-13,17-18,25-26,33H,14H2,1-9H3/b15-10+,16-11-/t17-,18+,25-,26-/m1/s1

> <INCHI_KEY>
OYLCQLIEIDVMBP-OMVJAHCPSA-N

> <FORMULA>
C32H38O10

> <MOLECULAR_WEIGHT>
582.646

> <EXACT_MASS>
582.246497424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.97082034700743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
6.083278606666669

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.223758495236591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1383280341835142

> <JCHEM_POLAR_SURFACE_AREA>
118.98000000000002

> <JCHEM_REFRACTIVITY>
155.44760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -1.9679    1.7763    5.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    2.5454    4.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.3582    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.2157    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.2368    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.0876    2.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.7214    1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.7600    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.8557    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.8465    3.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.9740    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.0735    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.1052    2.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.1309    3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0297    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -1.1298    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.2019    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.1967   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.2499   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7590   -1.8371   -5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4338   -4.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.8756   -5.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6483    2.5967    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    2.7258    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    3.3700    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    3.7571    3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    0.8861    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.6658    4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.6591    4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -1.7345    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -1.9479   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    2.6862   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.9202   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.8398   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    1.3705   -3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    2.1750   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -2.9111    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -1.5032    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -3.4990   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193   -5.7942   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -5.1754    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -5.0873    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -4.3377   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -4.1452    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -3.5022    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -5.1410    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -2.5164   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.2508   -6.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -2.8581   -6.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.3968   -5.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -1.5196   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.4460   -5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.1649   -5.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.9081   -6.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 28  1  0
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  1 43  1  0
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  1 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  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      -1.968   1.776   5.335  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.318   2.545   4.099  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.842   2.358   2.853  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.253   3.216   1.693  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.911   1.237   2.546  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.067   0.088   2.938  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.101   1.721   1.741  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.084   0.760   1.438  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.291   0.856   2.140  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.443   1.847   3.076  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.086   2.974   2.479  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.293  -0.074   1.892  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.506  -0.105   2.525  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.391  -0.131   3.948  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.104  -1.030   0.892  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.896  -1.130   0.155  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.864  -0.202   0.417  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.419  -0.197  -0.316  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.368  -1.250  -0.173  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.617  -1.159  -0.833  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.893  -0.052  -1.603  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.983   0.957  -1.764  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.744   0.903  -1.154  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.125   1.955  -1.299  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.859   1.827  -2.516  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.456   1.953  -2.564  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.772   1.456  -2.874  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.048   0.169  -2.286  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.104  -2.529   0.615  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.455  -2.348   1.860  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.404  -3.609  -0.249  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.906  -4.998   0.194  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.157  -3.590  -0.319  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.874  -4.116   0.934  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.804  -2.276  -0.851  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.165  -1.846  -2.069  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.628  -2.401  -3.217  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.537  -3.213  -3.308  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.922  -1.847  -4.412  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.759  -1.837  -5.655  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.357  -1.434  -4.311  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.229  -0.876  -5.388  0.00  0.00           C+0
HETATM   43  H   UNK     0      -2.813   1.150   5.637  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.756   2.477   6.149  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.085   1.144   5.219  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.027   3.355   4.265  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.037   3.928   1.971  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.404   3.793   1.313  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.648   2.597   0.881  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.101   2.726   2.151  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.500   3.370   1.642  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.159   3.757   3.240  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.412   0.886   4.349  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.497  -0.666   4.290  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.265  -0.659   4.341  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.914  -1.734   0.706  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.360  -1.948  -0.746  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.532   2.686  -2.591  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.472   0.920  -2.514  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.199   1.840  -3.390  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.868   1.371  -3.962  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.515   2.175  -2.510  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.095  -2.911   0.894  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.767  -1.503   2.251  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.765  -3.499  -1.282  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.419  -5.794  -0.380  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.726  -5.175   1.259  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.984  -5.087   0.023  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.383  -4.338  -1.096  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.957  -4.145   0.769  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.690  -3.502   1.818  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.572  -5.141   1.169  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.847  -2.516  -1.103  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.318  -1.251  -6.465  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.909  -2.858  -6.021  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.741  -1.397  -5.450  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.860  -1.520  -3.350  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.162  -1.446  -5.435  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.479   0.165  -5.160  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.775  -0.908  -6.380  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3   47   48   49                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   17    9    7                                                  
CONECT    9    8   12   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   50   51   52                                             
CONECT   12    9   15   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   53   54   55                                             
CONECT   15   12   16   56                                                  
CONECT   16   35   17   15                                                  
CONECT   17   16    8   18                                                  
CONECT   18   23   17   19                                                  
CONECT   19   29   18   20                                                  
CONECT   20   19   21   57                                                  
CONECT   21   28   22   20                                                  
CONECT   22   26   23   21                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   58   59   60                                             
CONECT   26   27   22                                                       
CONECT   27   28   26   61   62                                             
CONECT   28   21   27                                                       
CONECT   29   19   31   30   63                                             
CONECT   30   29   64                                                       
CONECT   31   29   33   32   65                                             
CONECT   32   31   66   67   68                                             
CONECT   33   35   31   34   69                                             
CONECT   34   33   70   71   72                                             
CONECT   35   16   33   36   73                                             
CONECT   36   37   35                                                       
CONECT   37   38   36   39                                                  
CONECT   38   37                                                            
CONECT   39   40   41   37                                                  
CONECT   40   39   74   75   76                                             
CONECT   41   42   39   77                                                  
CONECT   42   41   78   79   80                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   20                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -1.9679    1.7763    5.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    2.5454    4.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.3582    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.2157    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.2368    2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.0876    2.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.7214    1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.7600    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.8557    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    1.8465    3.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.9740    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.0735    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.1052    2.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.1309    3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0297    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -1.1298    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.2019    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7437    0.9028   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7748   -0.9081   -6.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(8R,9S,10R,11R)-11-Hydroxy-4,5,19-trimethoxy-9,10-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₂H₃₈O₁₀

Average Mass

582.6460 Da

Monoisotopic Mass

582.24650 Da

IUPAC Name

(8R,9S,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C([H])C3=C(OC([H])([H])O3)C(OC([H])([H])[H])=C2C2=C(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H38O10/c1-10-15(3)31(34)41-26-18(6)17(5)25(33)19-12-22-28(40-14-39-22)29(38-9)23(19)24-20(26)13-21(36-7)27(37-8)30(24)42-32(35)16(4)11-2/h10-13,17-18,25-26,33H,14H2,1-9H3/b15-10+,16-11-/t17-,18+,25-,26-/m1/s1

InChI Key

OYLCQLIEIDVMBP-OMVJAHCPSA-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
Kadsura polysperma	JEOL database	Dong, K., et al, J. Nat. Prod. 75,249 (2012)

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
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	4.5	ALOGPS
logP	6.08	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	155.45 m³·mol⁻¹	ChemAxon
Polarizability	60.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57333721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong, K., et al. (2012). Dong, K., et al, J. Nat. Prod. 75,249 (2012). J. Nat. Prod..

Showing NP-Card for polysperlignan H (NP0036562)

MOL for NP0036562 (polysperlignan H)

3D MOL for NP0036562 (polysperlignan H)

3D SDF for NP0036562 (polysperlignan H)

3D-SDF for NP0036562 (polysperlignan H)

PDB for NP0036562 (polysperlignan H)

3D PDB for NP0036562 (polysperlignan H)

SMILES for NP0036562 (polysperlignan H)

INCHI for NP0036562 (polysperlignan H)

Structure for NP0036562 (polysperlignan H)

3D Structure for NP0036562 (polysperlignan H)