NP-MRD: Showing NP-Card for Taxchin B (NP0077765)

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Record Information

Version

2.0

Created at

2022-04-28 22:55:46 UTC

Updated at

2022-04-28 22:55:46 UTC

NP-MRD ID

NP0077765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taxchin B

Description

[(1S,2R,3S,4R,5R,7R,8S,9S,10S,13S)-2,5,7,9,10,13-hexakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]Pentadec-11-en-4-yl]methyl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. Taxchin B is found in Taxus chinensis. Based on a literature review very few articles have been published on [(1S,2R,3S,4R,5R,7R,8S,9S,10S,13S)-2,5,7,9,10,13-hexakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0³,⁸]Pentadec-11-en-4-yl]methyl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200552D          

 55 58  0  0  1  0            999 V2000
    4.4919    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3363    0.9512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9601    1.4910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7396    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8952    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4270   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    2.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    3.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    5.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091    6.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    6.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    5.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.4262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7457    1.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8928    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5779    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9942   -0.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4116   -1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -2.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    2.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    2.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    3.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 31 46  1  0  0  0  0
 30 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 27 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  1 55  1  6  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
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   -0.1719   -0.4363    0.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9722   -1.4405    0.3554 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3271   -0.1847    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8031    0.7447   -3.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335   -0.3102   -4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4014   -1.2414   -4.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    3.8998    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    3.0506   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7849   -0.1224    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    0.8458    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -0.8790    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409   -1.3182   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -1.8817   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -2.3964   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 31  2  0
 29 28  1  0
 28 27  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
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 38 39  1  6
 38 13  1  0
 13 14  1  0
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 15 16  1  0
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 23 24  2  0
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 25 26  2  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
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  5 51  1  0
 51 52  1  0
 51 50  2  0
 50 45  1  0
 45 46  1  0
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 47 48  1  0
 47 49  2  0
 45 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 50 53  1  0
 53 54  1  1
 53 55  1  0
 14 27  1  0
 26 21  1  0
 53  7  1  0
 40 38  1  0
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 30 80  1  0
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 27 78  1  6
 32 82  1  0
 32 83  1  0
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 36 85  1  0
 36 86  1  0
 36 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 13 67  1  1
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 19 71  1  0
 20 72  1  0
 22 73  1  0
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 24 75  1  0
 25 76  1  0
 26 77  1  0
  8 63  1  1
 11 64  1  0
 11 65  1  0
 11 66  1  0
  7 62  1  1
  6 60  1  0
  6 61  1  0
  5 59  1  6
  1 56  1  0
  1 57  1  0
  1 58  1  0
 52 99  1  0
 52100  1  0
 52101  1  0
 45 95  1  6
 48 96  1  0
 48 97  1  0
 48 98  1  0
 40 91  1  6
 43 92  1  0
 43 93  1  0
 43 94  1  0
 54102  1  0
 54103  1  0
 54104  1  0
 55105  1  0
 55106  1  0
 55107  1  0
M  END


  Mrv1652304292200552D          

 55 58  0  0  1  0            999 V2000
    4.4919    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3363    0.9512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9601    1.4910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7396    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8952    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4270   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    2.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    3.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    5.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091    6.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    6.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    6.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    5.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    1.4262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7457    1.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8928    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5779    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9942   -0.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4116   -1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -2.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    2.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    2.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    3.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 31 46  1  0  0  0  0
 30 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 27 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  1 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H]1COC(=O)\C=C\C1=CC=CC=C1)[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@H](OC(C)=O)[C@H]2OC(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H52O14/c1-21-31(50-22(2)42)18-30-37(53-25(5)45)36-29(20-49-34(48)17-16-28-14-12-11-13-15-28)32(51-23(3)43)19-33(52-24(4)44)41(36,10)39(55-27(7)47)38(54-26(6)46)35(21)40(30,8)9/h11-17,29-33,36-39H,18-20H2,1-10H3/b17-16+/t29-,30-,31+,32-,33-,36-,37-,38+,39-,41-/m1/s1

> <INCHI_KEY>
BRKLRAVZNXASOZ-BXIWXBPASA-N

> <FORMULA>
C41H52O14

> <MOLECULAR_WEIGHT>
768.853

> <EXACT_MASS>
768.335706354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
79.39945223675186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3S,4R,5R,7R,8S,9S,10S,13S)-2,5,7,9,10,13-hexakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.1845161903333326

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1294133545009535

> <JCHEM_POLAR_SURFACE_AREA>
184.1

> <JCHEM_REFRACTIVITY>
193.50540000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3S,4R,5R,7R,8S,9S,10S,13S)-2,5,7,9,10,13-hexakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.385   0.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.094   1.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.259   2.783   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.714   2.279   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.004   0.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.840  -0.241   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.130  -1.754   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.585  -2.258   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.750  -1.251   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.876  -3.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.878   3.286   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.333   2.782   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.498   3.790   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.624   1.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.968   4.296   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.133   5.303   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.842   6.816   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.387   7.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.007   7.823   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.716   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.881  10.344   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.590  11.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.755  12.864   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.210  12.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.500  10.847   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.336   9.839   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.740   2.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.125   2.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.533   2.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.422   1.606   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.945   0.118   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.505  -0.309   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.937   1.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.200   0.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.456   1.294   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.870  -1.199   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.456  -1.003   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.235  -2.332   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.474  -3.671   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.253  -4.999   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.934  -3.681   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.523  -2.699   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.050  -3.149   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.702  -4.649   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.924  -2.098   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.896  -1.009   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.920   1.945   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.462   3.415   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.041   3.754   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.506   4.547   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.080   4.164   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.949   5.210   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.478   4.753   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.289   6.712   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.843  -1.207   0.000  0.00  0.00           C+0
CONECT    1    2    6   37   55                                             
CONECT    2    1    3   27                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    2   28   51                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   47                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   42                                                  
CONECT   37   36    1   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   31                                                            
CONECT   47   30   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   27   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    1                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,3S,4R,5R,7R,8S,9S,10S,13S)-2,5,7,9,10,13-Hexakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0,]pentadec-11-en-4-yl]methyl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₄₁H₅₂O₁₄

Average Mass

768.8530 Da

Monoisotopic Mass

768.33571 Da

IUPAC Name

[(1S,2R,3S,4R,5R,7R,8S,9S,10S,13S)-2,5,7,9,10,13-hexakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl (2E)-3-phenylprop-2-enoate

Traditional Name

[(1S,2R,3S,4R,5R,7R,8S,9S,10S,13S)-2,5,7,9,10,13-hexakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadec-11-en-4-yl]methyl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]([C@@H]1COC(=O)\C=C\C1=CC=CC=C1)[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@H](OC(C)=O)[C@H]2OC(C)=O)C1(C)C

InChI Identifier

InChI=1S/C41H52O14/c1-21-31(50-22(2)42)18-30-37(53-25(5)45)36-29(20-49-34(48)17-16-28-14-12-11-13-15-28)32(51-23(3)43)19-33(52-24(4)44)41(36,10)39(55-27(7)47)38(54-26(6)46)35(21)40(30,8)9/h11-17,29-33,36-39H,18-20H2,1-10H3/b17-16+/t29-,30-,31+,32-,33-,36-,37-,38+,39-,41-/m1/s1

InChI Key

BRKLRAVZNXASOZ-BXIWXBPASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Taxus chinensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Cinnamic acid ester
Cinnamic acid or derivatives
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.27	ALOGPS
logP	3.18	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	193.51 m³·mol⁻¹	ChemAxon
Polarizability	79.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162833982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Taxchin B (NP0077765)

MOL for NP0077765 (Taxchin B)

3D MOL for NP0077765 (Taxchin B)

3D SDF for NP0077765 (Taxchin B)

3D-SDF for NP0077765 (Taxchin B)

PDB for NP0077765 (Taxchin B)

3D PDB for NP0077765 (Taxchin B)

SMILES for NP0077765 (Taxchin B)

INCHI for NP0077765 (Taxchin B)

Structure for NP0077765 (Taxchin B)

3D Structure for NP0077765 (Taxchin B)