NP-MRD: Showing NP-Card for triptersinine E (NP0043135)

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Record Information

Version

1.0

Created at

2021-06-21 00:37:39 UTC

Updated at

2021-06-30 00:18:39 UTC

NP-MRD ID

NP0043135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triptersinine E

Provided By

JEOL Database JEOL Logo

Description

Triptersinin E belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. triptersinine E is found in Tripterygium wilfordii. It was first documented in 2021 (PMID: 34130328). Based on a literature review a significant number of articles have been published on Triptersinin E (PMID: 34130322) (PMID: 34130325) (PMID: 34130268) (PMID: 34130300).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102373D          

 90 94  0  0  0  0            999 V2000
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   -1.1590   -0.1626    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6479    3.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    0.3434    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2228    0.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9639    0.7822   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5415    0.7160   -0.8102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0242   -0.5141   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.9898   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.4585   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -2.2858   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -2.8247    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -4.0616    1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -4.7184    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -4.2271   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -3.0183   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2912    1.7604    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5676    3.2890   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    3.2063    0.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5154    4.5020    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    5.2286    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    6.5536    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    4.8579    2.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.2761   -1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3670    3.5122   -1.9885 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0111    4.9671   -2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8539    1.0501    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1456    2.5481    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0285    2.7682    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    6.4028    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4580    7.1198    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
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    4.3022    1.9473   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.1357    3.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.5481    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.7564    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    4.1227   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    2.7682    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    6.4028    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    7.1214    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    7.1198    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    3.3207   -3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    2.1058   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    3.7642   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    5.3002   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.6629   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    5.0751   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    3.2913   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    2.9507    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    1.6332   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    3.7568   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    1.5172   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.6657   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.3357   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.6602   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.1328   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -4.0865   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -5.3583   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -3.8039   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -3.2971   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -3.2715    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -3.7285    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -4.2346    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  7  8  1  0
  2  3  2  0
 39 40  1  0
 17 18  1  0
 40 42  1  0
 17 22  1  0
 40 41  2  0
 23 24  1  0
 43 42  2  0
 17  7  1  0
  8  9  1  0
 33 35  1  6
  9 10  2  0
 22 23  1  0
  9 11  1  0
 38 39  1  0
 11 16  2  0
 23 28  1  0
 16 15  1  0
  6  5  1  1
 15 14  2  0
  6  7  1  0
 14 13  1  0
 22 30  1  0
 13 12  2  0
 12 11  1  0
  6 38  1  0
 43 44  1  0
 28 29  1  6
 44 45  2  0
 30 29  1  0
 45 46  1  0
 28 33  1  0
 46 47  2  0
 30 31  1  6
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 33 36  1  0
 48 49  2  0
 49 44  1  0
  5  4  1  0
 18 19  1  0
 30 32  1  0
 19 20  1  0
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 19 21  2  0
 33 34  1  0
 24 25  1  0
 37 38  1  0
 25 27  2  0
  4  2  1  0
  6 28  1  0
 25 26  1  0
 17 60  1  6
 22 64  1  1
 23 65  1  1
  7 55  1  6
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  6
 35 78  1  0
  5 53  1  0
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 31 69  1  0
 31 70  1  0
 31 71  1  0
 34 75  1  0
 34 76  1  0
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  1 50  1  0
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 42 84  1  0
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 32 73  1  0
 32 74  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END


  Mrv1652306212102373D          

 90 94  0  0  0  0            999 V2000
   -2.6296    0.0017    2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.1626    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6479    3.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    0.3434    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2228    0.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9639    0.7822   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5415    0.7160   -0.8102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0242   -0.5141   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.9898   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.4585   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -2.2858   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -2.8247    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -4.0616    1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -4.7184    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -4.2271   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -3.0183   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.9408   -0.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2912    1.7604    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    2.4475    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.2008    3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    3.1623    1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    3.2890   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    3.2063    0.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5154    4.5020    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    5.2286    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    6.5536    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    4.8579    2.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.2761   -1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2402    2.6605   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    3.5122   -1.9885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5730    3.1534   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    4.9671   -2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    2.4850   -1.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9852    2.5856   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    3.7529   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.4372   -2.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1101    0.0065   -2.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3977   -0.1428   -1.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6922   -1.5212   -1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.3331   -2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -2.0207   -3.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -3.6702   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -4.3897   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -4.0383   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -3.7773   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -3.4948   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -3.4815    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -3.7444    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -4.0268    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5353   -5.6841    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.6531   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.9473   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.1357    3.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.5481    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.7564    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    4.1227   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    2.7682    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    6.4028    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    7.1214    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    7.1198    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    3.3207   -3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    2.1058   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    3.7642   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    5.3002   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.6629   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7934    3.2913   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    2.9507    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    1.6332   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5619    1.5172   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.6657   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.3357   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.6602   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.1328   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -4.0865   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -5.3583   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -3.8039   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -3.2971   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -3.2715    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -3.7285    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -4.2346    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
 39 40  1  0  0  0  0
 17 18  1  0  0  0  0
 40 42  1  0  0  0  0
 17 22  1  0  0  0  0
 40 41  2  0  0  0  0
 23 24  1  0  0  0  0
 43 42  2  0  0  0  0
 17  7  1  0  0  0  0
  8  9  1  0  0  0  0
 33 35  1  6  0  0  0
  9 10  2  0  0  0  0
 22 23  1  0  0  0  0
  9 11  1  0  0  0  0
 38 39  1  0  0  0  0
 11 16  2  0  0  0  0
 23 28  1  0  0  0  0
 16 15  1  0  0  0  0
  6  5  1  1  0  0  0
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  6  7  1  0  0  0  0
 14 13  1  0  0  0  0
 22 30  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
  6 38  1  0  0  0  0
 43 44  1  0  0  0  0
 28 29  1  6  0  0  0
 44 45  2  0  0  0  0
 30 29  1  0  0  0  0
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 28 33  1  0  0  0  0
 46 47  2  0  0  0  0
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 33 36  1  0  0  0  0
 48 49  2  0  0  0  0
 49 44  1  0  0  0  0
  5  4  1  0  0  0  0
 18 19  1  0  0  0  0
 30 32  1  0  0  0  0
 19 20  1  0  0  0  0
 36 37  1  0  0  0  0
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 33 34  1  0  0  0  0
 24 25  1  0  0  0  0
 37 38  1  0  0  0  0
 25 27  2  0  0  0  0
  4  2  1  0  0  0  0
  6 28  1  0  0  0  0
 25 26  1  0  0  0  0
 17 60  1  6  0  0  0
 22 64  1  1  0  0  0
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  7 55  1  6  0  0  0
 36 79  1  0  0  0  0
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 31 69  1  0  0  0  0
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 31 71  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
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 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
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 45 86  1  0  0  0  0
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 20 61  1  0  0  0  0
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 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
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 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H41NO12/c1-21(38)44-20-35-26(47-27(41)15-14-24-11-8-7-9-12-24)16-17-34(6,43)36(35)30(46-23(3)40)28(33(4,5)49-36)29(45-22(2)39)31(35)48-32(42)25-13-10-18-37-19-25/h7-15,18-19,26,28-31,43H,16-17,20H2,1-6H3/b15-14-/t26-,28+,29+,30+,31+,34-,35-,36-/m0/s1

> <INCHI_KEY>
HEBKEDIHKXTFHU-ZTCWJRADSA-N

> <FORMULA>
C36H41NO12

> <MOLECULAR_WEIGHT>
679.719

> <EXACT_MASS>
679.262875764

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.27248879089512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.8457612453333354

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494365078486

> <JCHEM_PKA_STRONGEST_BASIC>
3.239825660717599

> <JCHEM_POLAR_SURFACE_AREA>
173.85000000000002

> <JCHEM_REFRACTIVITY>
169.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
   -2.6296    0.0017    2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.1626    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6479    3.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    0.3434    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2228    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.7822   -0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5415    0.7160   -0.8102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0242   -0.5141   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.9898   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.4585   -1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -2.2858   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -2.8247    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -4.0616    1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -4.7184    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -4.2271   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -3.0183   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.9408   -0.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2912    1.7604    1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    2.4475    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.2008    3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    3.1623    1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    3.2890   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1246    3.2063    0.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5154    4.5020    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    5.2286    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    6.5536    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    4.8579    2.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.2761   -1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2402    2.6605   -2.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    3.5122   -1.9885 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5730    3.1534   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    4.9671   -2.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    2.4850   -1.4119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9852    2.5856   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    3.7529   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.4372   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    0.0065   -2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -0.1428   -1.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6922   -1.5212   -1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -2.3331   -2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -2.0207   -3.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -3.6702   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -4.3897   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -4.0383   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -3.7773   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -3.4948   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -3.4815    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -3.7444    1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -4.0268    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    1.0501    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -0.6100    3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.3405    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.8398    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.7298    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.6811   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.2968    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -4.5011    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -5.6841    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -2.6531   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.9473   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.1357    3.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    2.5481    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.7564    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    4.1227   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    2.7682    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    6.4028    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    7.1214    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    7.1198    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    3.3207   -3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    2.1058   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    3.7642   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    5.3002   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.6629   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    5.0751   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    3.2913   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    2.9507    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    1.6332   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    3.7568   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    1.5172   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    1.6657   -3.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.3357   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.6602   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.1328   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -4.0865   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -5.3583   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -3.8039   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -3.2971   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -3.2715    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -3.7285    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -4.2346    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  7  8  1  0
  2  3  2  0
 39 40  1  0
 17 18  1  0
 40 42  1  0
 17 22  1  0
 40 41  2  0
 23 24  1  0
 43 42  2  0
 17  7  1  0
  8  9  1  0
 33 35  1  6
  9 10  2  0
 22 23  1  0
  9 11  1  0
 38 39  1  0
 11 16  2  0
 23 28  1  0
 16 15  1  0
  6  5  1  1
 15 14  2  0
  6  7  1  0
 14 13  1  0
 22 30  1  0
 13 12  2  0
 12 11  1  0
  6 38  1  0
 43 44  1  0
 28 29  1  6
 44 45  2  0
 30 29  1  0
 45 46  1  0
 28 33  1  0
 46 47  2  0
 30 31  1  6
 47 48  1  0
 33 36  1  0
 48 49  2  0
 49 44  1  0
  5  4  1  0
 18 19  1  0
 30 32  1  0
 19 20  1  0
 36 37  1  0
 19 21  2  0
 33 34  1  0
 24 25  1  0
 37 38  1  0
 25 27  2  0
  4  2  1  0
  6 28  1  0
 25 26  1  0
 17 60  1  6
 22 64  1  1
 23 65  1  1
  7 55  1  6
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  6
 35 78  1  0
  5 53  1  0
  5 54  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
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 43 85  1  0
 16 59  1  0
 14 58  1  0
 13 57  1  0
 12 56  1  0
 45 86  1  0
 46 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  0
 20 61  1  0
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 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.630   0.002   2.436  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.159  -0.163   2.204  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.383  -0.648   3.016  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.815   0.343   0.984  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.569   0.223   0.676  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.964   0.782  -0.732  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.542   0.716  -0.810  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.024  -0.514  -0.220  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.206  -0.990  -0.675  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.916  -0.459  -1.512  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.510  -2.286  -0.034  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.761  -2.825   1.017  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.121  -4.062   1.550  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.215  -4.718   1.009  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.957  -4.227  -0.007  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.591  -3.018  -0.503  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.265   1.941  -0.161  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.291   1.760   1.276  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.255   2.447   1.952  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.122   2.201   3.422  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.103   3.162   1.438  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.568   3.289  -0.481  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.125   3.206   0.032  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.515   4.502   0.086  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.772   5.229   1.208  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.079   6.554   1.131  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.468   4.858   2.143  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.519   2.276  -1.047  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.240   2.660  -2.308  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.367   3.512  -1.988  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.573   3.153  -2.871  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.011   4.967  -2.359  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.997   2.485  -1.412  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.985   2.586  -0.246  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.126   3.753  -2.098  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.476   1.437  -2.438  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.110   0.007  -2.074  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.398  -0.143  -1.863  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.692  -1.521  -1.562  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.962  -2.333  -2.611  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.967  -2.021  -3.791  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.376  -3.670  -2.146  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.827  -4.390  -1.155  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.353  -4.038  -0.360  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.587  -3.777  -0.969  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.713  -3.495  -0.192  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.615  -3.482   1.198  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.392  -3.744   1.812  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.266  -4.027   1.036  0.00  0.00           C+0
HETATM   50  H   UNK     0      -2.854   1.050   2.646  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.932  -0.610   3.291  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.188  -0.341   1.561  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.830  -0.840   0.749  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.128   0.730   1.467  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.797   0.681  -1.873  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.906  -2.297   1.430  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.563  -4.501   2.369  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.535  -5.684   1.392  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.215  -2.653  -1.317  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.302   1.947  -0.516  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.249   1.136   3.632  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.146   2.548   3.769  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.899   2.756   3.955  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.113   4.123  -0.028  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.028   2.768   1.027  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.000   6.403   1.045  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.281   7.121   2.043  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.458   7.120   0.276  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.339   3.321  -3.930  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.868   2.106  -2.815  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.444   3.764  -2.612  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.046   5.300  -1.978  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.781   5.663  -2.010  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.925   5.075  -3.447  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.793   3.291  -0.477  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.514   2.951   0.670  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.472   1.633  -0.029  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.416   3.757  -2.770  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.562   1.517  -2.579  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.051   1.666  -3.425  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.670  -0.336  -1.199  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.431  -0.660  -2.885  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.892   0.133  -2.804  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.200  -4.087  -2.717  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.261  -5.358  -0.914  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.687  -3.804  -2.051  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.667  -3.297  -0.673  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.493  -3.272   1.804  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.312  -3.728   2.896  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.679  -4.235   1.533  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   53   54                                             
CONECT    6    5    7   38   28                                             
CONECT    7    8   17    6   55                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   16   12                                                  
CONECT   12   13   11   56                                                  
CONECT   13   14   12   57                                                  
CONECT   14   15   13   58                                                  
CONECT   15   16   14                                                       
CONECT   16   11   15   59                                                  
CONECT   17   18   22    7   60                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   61   62   63                                             
CONECT   21   19                                                            
CONECT   22   17   23   30   64                                             
CONECT   23   24   22   28   65                                             
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25   66   67   68                                             
CONECT   27   25                                                            
CONECT   28   23   29   33    6                                             
CONECT   29   28   30                                                       
CONECT   30   22   29   31   32                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   72   73   74                                             
CONECT   33   35   28   36   34                                             
CONECT   34   33   75   76   77                                             
CONECT   35   33   78                                                       
CONECT   36   33   37   79   80                                             
CONECT   37   36   38   81   82                                             
CONECT   38   39    6   37   83                                             
CONECT   39   40   38                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40                                                            
CONECT   42   40   43   84                                                  
CONECT   43   42   44   85                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   86                                                  
CONECT   46   45   47   87                                                  
CONECT   47   46   48   88                                                  
CONECT   48   47   49   89                                                  
CONECT   49   48   44   90                                                  
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
   -2.6296    0.0017    2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.1626    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3756   -3.6702   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -4.3897   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5875   -3.7773   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9997    6.4028    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 66  1  0
 26 67  1  0
 26 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₁NO₁₂

Average Mass

679.7190 Da

Monoisotopic Mass

679.26288 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H41NO12/c1-21(38)44-20-35-26(47-27(41)15-14-24-11-8-7-9-12-24)16-17-34(6,43)36(35)30(46-23(3)40)28(33(4,5)49-36)29(45-22(2)39)31(35)48-32(42)25-13-10-18-37-19-25/h7-15,18-19,26,28-31,43H,16-17,20H2,1-6H3/b15-14-/t26-,28+,29+,30+,31+,34-,35-,36-/m0/s1

InChI Key

HEBKEDIHKXTFHU-ZTCWJRADSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tripterygium wilfordii	JEOL database	Wang, C., et al, J. Nat. Prod. 76, 85 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Pyridine
Fatty acyl
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	3.38	ALOGPS
logP	2.85	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	173.85 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	169.81 m³·mol⁻¹	ChemAxon
Polarizability	67.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056198

Chemspider ID

29417178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rohe AM, Kostev K, Sesterhenn AM: [Impact of the COVID-19 pandemic on consultations and diagnosis in ENT practices in Germany]. Laryngorhinootologie. 2021 Jun 15. doi: 10.1055/a-1510-9686. [PubMed:34130328 ]
Schnabel RB, Hausler KG: [Cardiac diagnostics after ischemic stroke or transitory ischemic attack]. Dtsch Med Wochenschr. 2021 Jun;146(12):801-808. doi: 10.1055/a-1221-7095. Epub 2021 Jun 15. [PubMed:34130322 ]
Kroger K, Schwarzkopf A, Eder S, Protz K, Munter C, Dissemond J: [Diagnosis and therapy of erysipelas: A position paper of the Society Initiative Chronische Wunde (ICW) e. V.] Dtsch Med Wochenschr. 2021 Jun;146(12):822-830. doi: 10.1055/a-1392-8128. Epub 2021 Jun 15. [PubMed:34130325 ]
Zhou X, Xu M, Xiao X, Wang Y, Jung TP, Ming D: Detection of fixation points using a small visual landmark for brain-computer interfaces. J Neural Eng. 2021 Jul 5;18(4). doi: 10.1088/1741-2552/ac0b51. [PubMed:34130268 ]
Vanneste BGL, Van Limbergen EJ, Marcelissen TA, van Roermund JGH, Lutgens LC, Arnoldussen CWKP, Lambin P, Oelke M: Development of a Management Algorithm for Acute and Chronic Radiation Urethritis and Cystitis. Urol Int. 2021 Jun 15:1-12. doi: 10.1159/000515716. [PubMed:34130300 ]
Wang, C., et al. (2013). Wang, C., et al, J. Nat. Prod. 76, 85 (2013). J. Nat. Prod..

Showing NP-Card for triptersinine E (NP0043135)

MOL for NP0043135 (triptersinine E)

3D MOL for NP0043135 (triptersinine E)

3D SDF for NP0043135 (triptersinine E)

3D-SDF for NP0043135 (triptersinine E)

PDB for NP0043135 (triptersinine E)

3D PDB for NP0043135 (triptersinine E)

SMILES for NP0043135 (triptersinine E)

INCHI for NP0043135 (triptersinine E)

Structure for NP0043135 (triptersinine E)

3D Structure for NP0043135 (triptersinine E)