NP-MRD: Showing NP-Card for kadoblongifolin B (NP0038386)

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Record Information

Version

1.0

Created at

2021-06-20 21:05:30 UTC

Updated at

2021-06-30 00:11:09 UTC

NP-MRD ID

NP0038386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadoblongifolin B

Provided By

JEOL Database JEOL Logo

Description

Kadoblongifolin B 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. kadoblongifolin B is found in Kadsura oblongifolia. It was first documented in 2009 (Liu, H.-L., et al.). Based on a literature review very few articles have been published on Kadoblongifolin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123053D          

 54 57  0  0  0  0            999 V2000
    4.4409    1.6075    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.1925    4.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.2549    3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    1.9005    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4253    5.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.0292    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.5062    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8609    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.6896    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.0403    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.3808    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.3755    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.7309    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.3052   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.7077   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.4042   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.9602   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.0951   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.1437   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.8454   -2.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.1196   -3.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6704   -1.1078   -3.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.3103    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.2605    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.7208    1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1608   -0.3144   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.8040    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.4422    2.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6782   -0.0392    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    1.6392    1.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9170    0.7447    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    2.0392    4.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.3759    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.1866    5.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    2.5373    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.4124    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.9530    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8558    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -2.1727   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.7904   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    2.5962   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.1592   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4653   -0.6287   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.5084   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.1641   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.0124   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -2.3557    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.8434    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.7250    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.5619    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.8036    4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    1.8751    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.5351    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
 16 15  2  0  0  0  0
 23 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 25 28  1  0  0  0  0
 16 17  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
 17 12  2  0  0  0  0
 23 24  2  0  0  0  0
 28 30  1  0  0  0  0
 17 18  1  0  0  0  0
 30  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
  9  3  2  0  0  0  0
 25 27  1  1  0  0  0
 13 23  1  0  0  0  0
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  3  4  1  0  0  0  0
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 30 54  1  0  0  0  0
 14 39  1  0  0  0  0
  6 35  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 19 40  1  0  0  0  0
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  5 34  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 27 48  1  0  0  0  0
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 26 47  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.4409    1.6075    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.1925    4.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.2549    3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    1.9005    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4253    5.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.0292    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.5062    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8609    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.6896    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.0403    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.3808    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.3755    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.7309    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.3052   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.7077   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.4042   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.9602   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.0951   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.1437   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.8454   -2.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.1196   -3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.1078   -3.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.3103    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.2605    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.7208    1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1608   -0.3144   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.8040    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1637    2.0392    4.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1995   -1.4124    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.9530    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8558    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8739    1.1592   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4653   -0.6287   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1535   -1.1641   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  2  0
  6  7  1  0
 16 15  2  0
 23 25  1  0
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  3  4  1  0
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 11 36  1  0
 11 37  1  0
 11 38  1  0
M  END


  Mrv1652306202123053D          

 54 57  0  0  0  0            999 V2000
    4.4409    1.6075    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.1925    4.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.2549    3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    1.9005    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4253    5.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.0292    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.5062    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8609    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.6896    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.0403    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.3808    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6704   -1.1078   -3.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8010   -2.2605    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1608   -0.3144   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7135    0.4422    2.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7626    1.6392    1.9278 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9170    0.7447    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    2.0392    4.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.3759    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.1866    5.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    2.5373    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.4124    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.9530    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8558    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -2.1727   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.7904   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    2.5962   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.1592   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.4089   -4.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.6287   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.5084   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.1641   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.0124   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -2.3557    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.8434    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.7250    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.5619    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.8036    4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    1.8751    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.5351    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
 16 15  2  0  0  0  0
 23 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 25 28  1  0  0  0  0
 16 17  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
 17 12  2  0  0  0  0
 23 24  2  0  0  0  0
 28 30  1  0  0  0  0
 17 18  1  0  0  0  0
 30  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
  3  2  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  2  1  1  0  0  0  0
  9  3  2  0  0  0  0
 25 27  1  1  0  0  0
 13 23  1  0  0  0  0
 28 29  1  0  0  0  0
  3  4  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 28 49  1  6  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 14 39  1  0  0  0  0
  6 35  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
  5 34  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 27 48  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038386

> <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])=C1C(=O)[C@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O8/c1-10-6-11-7-13(23)17(26-3)19(27-4)15(11)16-12(21(24)22(10,2)25)8-14-18(20(16)28-5)30-9-29-14/h7-8,10,23,25H,6,9H2,1-5H3/t10-,22-/m0/s1

> <INCHI_KEY>
IXNUVJXELYIQPE-MGUXCZDKSA-N

> <FORMULA>
C22H24O8

> <MOLECULAR_WEIGHT>
416.426

> <EXACT_MASS>
416.147117733

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94754379973303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S)-5,10-dihydroxy-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-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.7016771709999996

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.956161778251424

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30188485183333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6936251802893425

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
107.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S)-5,10-dihydroxy-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-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.4409    1.6075    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.1925    4.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.2549    3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    1.9005    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4253    5.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.0292    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.5062    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8609    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.6896    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.0403    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.3808    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.3755    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.7309    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.3052   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.7077   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.4042   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.9602   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.0951   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.1437   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.8454   -2.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.1196   -3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.1078   -3.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.3103    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.2605    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.7208    1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1608   -0.3144   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.8040    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.4422    2.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6782   -0.0392    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    1.6392    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    0.7447    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    2.0392    4.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.3759    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.1866    5.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    2.5373    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.4124    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.9530    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8558    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -2.1727   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.7904   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    2.5962   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.1592   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.4089   -4.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.6287   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.5084   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.1641   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.0124   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -2.3557    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.8434    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.7250    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.5619    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.8036    4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    1.8751    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.5351    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  2  0
  6  7  1  0
 16 15  2  0
 23 25  1  0
 13 14  2  0
 14 15  1  0
 25 28  1  0
 16 17  1  0
 15 22  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 17 12  2  0
 23 24  2  0
 28 30  1  0
 17 18  1  0
 30  7  1  0
 18 19  1  0
  7  8  2  0
  9 10  1  0
  8 12  1  0
  3  2  1  0
  8  9  1  0
  4  5  1  0
  2  1  1  0
  9  3  2  0
 25 27  1  1
 13 23  1  0
 28 29  1  0
  3  4  1  0
 25 26  1  0
 12 13  1  0
 10 11  1  0
 28 49  1  6
 30 53  1  0
 30 54  1  0
 14 39  1  0
  6 35  1  0
 21 43  1  0
 21 44  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
  5 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 27 48  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 11 36  1  0
 11 37  1  0
 11 38  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       4.441   1.607   3.758  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.304   1.192   4.517  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.133   1.255   3.803  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.074   1.901   4.430  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.224   2.425   5.684  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.157   2.029   3.805  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.371   1.506   2.512  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.694   0.861   1.843  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.923   0.690   2.540  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.928  -0.040   1.939  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.915  -1.381   2.439  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.583   0.376   0.446  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.229  -0.731   0.105  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.214  -1.305  -1.174  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.575  -0.708  -2.127  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.337   0.404  -1.852  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.370   0.960  -0.580  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.074   2.095  -0.264  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.393   2.144  -0.799  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.993   0.845  -2.962  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.577  -0.120  -3.947  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.670  -1.108  -3.423  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.167  -1.310   1.081  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.801  -2.260   1.772  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.592  -0.721   1.168  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.161  -0.314  -0.199  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.441  -1.804   1.602  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.713   0.442   2.191  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.678  -0.039   3.652  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.763   1.639   1.928  0.00  0.00           C+0
HETATM   31  H   UNK     0       4.917   0.745   3.284  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.164   2.039   4.458  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.198   2.376   3.015  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.132   2.187   5.953  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.959   2.537   4.338  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.200  -1.412   3.496  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.656  -1.953   1.873  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.939  -1.856   2.295  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.819  -2.173  -1.417  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.990   2.790  -0.149  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.383   2.596  -1.795  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.874   1.159  -0.819  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.083   0.409  -4.771  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.465  -0.629  -4.338  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.612   0.508  -0.665  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.154  -1.164  -0.891  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.211  -0.012  -0.107  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.896  -2.356   2.201  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.731   0.843   2.063  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.506  -0.725   3.861  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.747  -0.562   3.889  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.792   0.804   4.341  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.700   1.875   0.860  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.226   2.535   2.366  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    2    9    4                                                  
CONECT    4    6    5    3                                                  
CONECT    5    4   34                                                       
CONECT    6    4    7   35                                                  
CONECT    7    6   30    8                                                  
CONECT    8    7   12    9                                                  
CONECT    9   10    8    3                                                  
CONECT   10    9   11                                                       
CONECT   11   10   36   37   38                                             
CONECT   12   17    8   13                                                  
CONECT   13   14   23   12                                                  
CONECT   14   13   15   39                                                  
CONECT   15   16   14   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   40   41   42                                             
CONECT   20   21   16                                                       
CONECT   21   22   20   43   44                                             
CONECT   22   15   21                                                       
CONECT   23   25   24   13                                                  
CONECT   24   23                                                            
CONECT   25   23   28   27   26                                             
CONECT   26   25   45   46   47                                             
CONECT   27   25   48                                                       
CONECT   28   25   30   29   49                                             
CONECT   29   28   50   51   52                                             
CONECT   30   28    7   53   54                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   14                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   30                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    4.4409    1.6075    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.1925    4.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.2549    3.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    1.9005    4.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.4253    5.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    2.0292    3.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.5062    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8609    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.6896    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277   -0.0403    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.3808    2.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.3755    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.7309    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.3052   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -0.7077   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.4042   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.9602   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.0951   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.1437   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    0.8454   -2.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.1196   -3.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.1078   -3.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.3103    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -2.2605    1.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.7208    1.1678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1608   -0.3144   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.8040    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.4422    2.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6782   -0.0392    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    1.6392    1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    0.7447    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    2.0392    4.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.3759    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.1866    5.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    2.5373    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995   -1.4124    3.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -1.9530    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.8558    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -2.1727   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.7904   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    2.5962   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    1.1592   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.4089   -4.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.6287   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.5084   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.1641   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.0124   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -2.3557    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.8434    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.7250    3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.5619    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.8036    4.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    1.8751    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.5351    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  2  0
  6  7  1  0
 16 15  2  0
 23 25  1  0
 13 14  2  0
 14 15  1  0
 25 28  1  0
 16 17  1  0
 15 22  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 17 12  2  0
 23 24  2  0
 28 30  1  0
 17 18  1  0
 30  7  1  0
 18 19  1  0
  7  8  2  0
  9 10  1  0
  8 12  1  0
  3  2  1  0
  8  9  1  0
  4  5  1  0
  2  1  1  0
  9  3  2  0
 25 27  1  1
 13 23  1  0
 28 29  1  0
  3  4  1  0
 25 26  1  0
 12 13  1  0
 10 11  1  0
 28 49  1  6
 30 53  1  0
 30 54  1  0
 14 39  1  0
  6 35  1  0
 21 43  1  0
 21 44  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
  5 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 27 48  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₈

Average Mass

416.4260 Da

Monoisotopic Mass

416.14712 Da

IUPAC Name

(9S,10S)-5,10-dihydroxy-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-one

Traditional Name

(9S,10S)-5,10-dihydroxy-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-one

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])=C1C(=O)[C@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C22H24O8/c1-10-6-11-7-13(23)17(26-3)19(27-4)15(11)16-12(21(24)22(10,2)25)8-14-18(20(16)28-5)30-9-29-14/h7-8,10,23,25H,6,9H2,1-5H3/t10-,22-/m0/s1

InChI Key

IXNUVJXELYIQPE-MGUXCZDKSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura oblongifolia	JEOL database	Liu, H.-L., et al, Magn. Reson. Chem. 47, 609 (2009)

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
Aryl alkyl ketone
Aryl ketone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Acyloin
Benzenoid
Tertiary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
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	2.58	ALOGPS
logP	2.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.28 m³·mol⁻¹	ChemAxon
Polarizability	41.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

145709462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, H.-L., et al. (2009). Liu, H.-L., et al, Magn. Reson. Chem. 47, 609 (2009). Mag. Reson. Chem..

Showing NP-Card for kadoblongifolin B (NP0038386)

MOL for NP0038386 (kadoblongifolin B)

3D MOL for NP0038386 (kadoblongifolin B)

3D SDF for NP0038386 (kadoblongifolin B)

3D-SDF for NP0038386 (kadoblongifolin B)

PDB for NP0038386 (kadoblongifolin B)

3D PDB for NP0038386 (kadoblongifolin B)

SMILES for NP0038386 (kadoblongifolin B)

INCHI for NP0038386 (kadoblongifolin B)

Structure for NP0038386 (kadoblongifolin B)

3D Structure for NP0038386 (kadoblongifolin B)