NP-MRD: Showing NP-Card for antiaroside A (NP0035394)

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Record Information

Version

2.0

Created at

2021-06-20 18:51:04 UTC

Updated at

2021-06-30 00:06:21 UTC

NP-MRD ID

NP0035394

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antiaroside A

Provided By

JEOL Database JEOL Logo

Description

Periguloside belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. antiaroside A is found in Antiaris toxicaria. antiaroside A was first documented in 2010 (Shi, L. -S., et al.). Based on a literature review very few articles have been published on Periguloside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120513D          

 82 87  0  0  0  0            999 V2000
   -0.3638   -6.0924   -3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -5.4794   -2.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5166   -4.2502   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.0633   -2.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3936   -1.9392   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.4426   -0.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2575   -0.6772   -0.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0861    0.5983   -1.7406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0143    1.5792   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1186    2.7114   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    2.1749    0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7759    2.9591    0.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1864    3.4590    1.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1216    4.3689    2.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0986    5.7245    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    4.4956    3.7758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0287    5.7541    4.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    6.0224    5.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    7.3741    5.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    7.9470    6.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    7.8808    5.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    6.9096    4.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8706    3.2132    4.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1321    2.6309    3.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2575    3.6540    2.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2902    4.5654    2.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.0433    0.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9907    2.2675    0.9863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4235    1.6699   -0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3431    0.7982   -1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8668    0.4209   -2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.5220   -0.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9887   -3.0471   -3.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7645   -1.8467   -3.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -4.2661   -3.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2912   -3.8877   -3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -5.3283   -2.5158 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3664   -5.4425   -4.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -6.2149   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -7.0722   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -6.1605   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -2.9547   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.2872   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.3134   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8099    0.3103   -2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.3168   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1364    4.0026    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4016    6.4364    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    6.1866    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5575    4.4434    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2353    7.3386    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    6.6517    5.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.3752    5.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    2.4798    4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.6634    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    2.4502    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    5.1835    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.8914    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4693    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.9338    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    2.4819   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.0806   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.2224   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -1.0610   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.3119    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -3.0610   -4.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.1186   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -4.6920   -4.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -2.9317   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1667   -6.3400   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 11 27  1  0  0  0  0
 37 38  1  0  0  0  0
 33 34  1  0  0  0  0
 11 12  1  0  0  0  0
 27 25  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 14 25  1  0  0  0  0
  7  6  1  0  0  0  0
  4 33  1  0  0  0  0
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 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 16  1  0  0  0  0
 16 14  1  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  6  0  0  0
  6 32  1  0  0  0  0
  9 10  1  6  0  0  0
 32 30  1  0  0  0  0
 27 69  1  6  0  0  0
  9  8  1  0  0  0  0
 25 26  1  1  0  0  0
  9 30  1  0  0  0  0
 14 15  1  6  0  0  0
 37  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  9 11  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
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 18 17  2  0  0  0  0
  6  5  1  0  0  0  0
 30 29  1  0  0  0  0
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 29 28  1  0  0  0  0
 19 20  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  1  0  0  0  0
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  4 43  1  1  0  0  0
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 34 78  1  0  0  0  0
  1 39  1  0  0  0  0
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M  END

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -0.3638   -6.0924   -3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -5.4794   -2.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5166   -4.2502   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.0633   -2.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3936   -1.9392   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.4426   -0.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2575   -0.6772   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.5983   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    1.5792   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1186    2.7114   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    2.1749    0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1864    3.4590    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    4.3689    2.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0043    5.4131    5.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8485    6.6517    5.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.3752    5.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    2.4798    4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8617    3.8914    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4693    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.9338    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    2.4819   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.0806   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.2224   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -1.0610   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.3119    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -3.0610   -4.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.1186   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -4.6920   -4.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -2.9317   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -5.0253   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -6.3400   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 11 27  1  0
 37 38  1  0
 33 34  1  0
 11 12  1  0
 27 25  1  0
 14 13  1  0
 13 12  1  0
 14 25  1  0
  7  6  1  0
  4 33  1  0
 33 35  1  0
 35 37  1  0
 25 24  1  0
 24 23  1  0
 23 16  1  0
 16 14  1  0
  7  8  1  0
 30 31  1  6
  6 32  1  0
  9 10  1  6
 32 30  1  0
 27 69  1  6
  9  8  1  0
 25 26  1  1
  9 30  1  0
 14 15  1  6
 37  2  1  0
 16 17  1  0
 17 22  1  0
  2  3  1  0
  3  4  1  0
  9 11  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 18 17  2  0
  6  5  1  0
 30 29  1  0
 11 52  1  1
 29 28  1  0
 19 20  2  0
  2  1  1  0
  4  5  1  0
 35 36  1  0
 38 82  1  0
 36 80  1  0
  4 43  1  1
 37 81  1  1
 35 79  1  6
 33 77  1  6
 34 78  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  1
  7 45  1  0
  7 46  1  0
  6 44  1  1
 32 75  1  0
 32 76  1  0
  8 47  1  0
  8 48  1  0
 29 72  1  0
 29 73  1  0
 28 70  1  0
 28 71  1  0
 13 55  1  0
 13 56  1  0
 12 53  1  0
 12 54  1  0
 24 66  1  0
 24 67  1  0
 23 64  1  0
 23 65  1  0
 16 60  1  6
 31 74  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 26 68  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 22 62  1  0
 22 63  1  0
 18 61  1  0
M  END


  Mrv1652306202120513D          

 82 87  0  0  0  0            999 V2000
   -0.3638   -6.0924   -3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -5.4794   -2.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5166   -4.2502   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.0633   -2.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3936   -1.9392   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.4426   -0.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2575   -0.6772   -0.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0861    0.5983   -1.7406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0143    1.5792   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1186    2.7114   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    2.1749    0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7759    2.9591    0.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1864    3.4590    1.5769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1216    4.3689    2.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0986    5.7245    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    4.4956    3.7758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0287    5.7541    4.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    6.0224    5.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    7.3741    5.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    7.9470    6.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    7.8808    5.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    6.9096    4.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8706    3.2132    4.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1321    2.6309    3.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2575    3.6540    2.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2902    4.5654    2.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.0433    0.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9907    2.2675    0.9863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4235    1.6699   -0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3431    0.7982   -1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8668    0.4209   -2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.5220   -0.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9887   -3.0471   -3.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7645   -1.8467   -3.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -4.2661   -3.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2912   -3.8877   -3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -5.3283   -2.5158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2509   -6.5655   -2.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -5.4425   -4.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -6.2149   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -7.0722   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -6.1605   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -2.9547   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.2872   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.3134   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.4392    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.0931   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.3103   -2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.3168   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    3.2278   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    3.4631   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    1.3265    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    3.8091   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    2.3208   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    4.0026    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    2.5837    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    6.4364    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    6.1866    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    5.6164    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    4.4434    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    5.4131    5.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    7.3386    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    6.6517    5.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.3752    5.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    2.4798    4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.6634    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    2.4502    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    5.1835    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.8914    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4693    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.9338    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    2.4819   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.0806   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.2224   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -1.0610   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.3119    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -3.0610   -4.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.1186   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -4.6920   -4.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -2.9317   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -5.0253   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -6.3400   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 11 27  1  0  0  0  0
 37 38  1  0  0  0  0
 33 34  1  0  0  0  0
 11 12  1  0  0  0  0
 27 25  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 14 25  1  0  0  0  0
  7  6  1  0  0  0  0
  4 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 37  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 16  1  0  0  0  0
 16 14  1  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  6  0  0  0
  6 32  1  0  0  0  0
  9 10  1  6  0  0  0
 32 30  1  0  0  0  0
 27 69  1  6  0  0  0
  9  8  1  0  0  0  0
 25 26  1  1  0  0  0
  9 30  1  0  0  0  0
 14 15  1  6  0  0  0
 37  2  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  9 11  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
  6  5  1  0  0  0  0
 30 29  1  0  0  0  0
 11 52  1  1  0  0  0
 29 28  1  0  0  0  0
 19 20  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 35 36  1  0  0  0  0
 38 82  1  0  0  0  0
 36 80  1  0  0  0  0
  4 43  1  1  0  0  0
 37 81  1  1  0  0  0
 35 79  1  6  0  0  0
 33 77  1  6  0  0  0
 34 78  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 44  1  1  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 16 60  1  6  0  0  0
 31 74  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 26 68  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 18 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])C([H])([H])C([H])([H])[C@]5(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(O[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27-,28+,29+/m1/s1

> <INCHI_KEY>
RAWRNCRYFFPACC-WYPUDXGVSA-N

> <FORMULA>
C29H44O9

> <MOLECULAR_WEIGHT>
536.662

> <EXACT_MASS>
536.298532997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.047941176757305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.1113351369999993

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.2205391370239

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632241419076

> <JCHEM_PKA_STRONGEST_BASIC>
0.24216765643260263

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
135.9947

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 87  0  0  0  0  0  0  0  0999 V2000
   -0.3638   -6.0924   -3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -5.4794   -2.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5166   -4.2502   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.0633   -2.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3936   -1.9392   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.4426   -0.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2575   -0.6772   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.5983   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    1.5792   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1186    2.7114   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    2.1749    0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7759    2.9591    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    3.4590    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    4.3689    2.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0986    5.7245    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4235    1.6699   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8668    0.4209   -2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.5220   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -3.0471   -3.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7645   -1.8467   -3.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -4.2661   -3.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2912   -3.8877   -3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2509   -6.5655   -2.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -5.4425   -4.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -6.2149   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -7.0722   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -6.1605   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -2.9547   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.2872   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.3134   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.4392    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    1.0931   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.3103   -2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.3168   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    3.2278   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    3.4631   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    1.3265    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    3.8091   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    2.3208   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    4.0026    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    2.5837    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    6.4364    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    6.1866    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    5.6164    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    4.4434    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    5.4131    5.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    7.3386    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    6.6517    5.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.3752    5.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    2.4798    4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.6634    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    2.4502    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    5.1835    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.8914    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4693    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.9338    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    2.4819   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.0806   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.2224   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -1.0610   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.3119    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -3.0610   -4.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.1186   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -4.6920   -4.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -2.9317   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -5.0253   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -6.3400   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 11 27  1  0
 37 38  1  0
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 18 61  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      -0.364  -6.092  -3.368  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.157  -5.479  -2.215  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.517  -4.250  -1.845  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.276  -3.063  -2.058  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.394  -1.939  -2.068  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.058  -1.443  -0.773  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.258  -0.677  -0.915  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.086   0.598  -1.741  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.014   1.579  -1.175  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.119   2.711  -2.231  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.449   2.175   0.230  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.776   2.959   0.193  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.186   3.459   1.577  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.122   4.369   2.250  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.099   5.724   1.517  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.467   4.496   3.776  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.029   5.754   4.484  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.124   6.022   5.100  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.024   7.374   5.643  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.904   7.947   6.258  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.204   7.881   5.354  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.949   6.910   4.622  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.871   3.213   4.399  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.132   2.631   3.396  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.258   3.654   2.253  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.290   4.565   2.651  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.664   3.043   0.880  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.991   2.268   0.986  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.424   1.670  -0.345  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.343   0.798  -1.015  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.867   0.421  -2.302  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.158  -0.522  -0.218  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.989  -3.047  -3.423  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.765  -1.847  -3.608  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.903  -4.266  -3.590  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.291  -3.888  -3.522  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.654  -5.328  -2.516  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.251  -6.566  -2.908  0.00  0.00           O+0
HETATM   39  H   UNK     0      -0.366  -5.442  -4.249  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.686  -6.215  -3.080  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.758  -7.072  -3.654  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.046  -6.160  -1.362  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.014  -2.955  -1.256  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.102  -2.287  -0.092  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.998  -1.313  -1.416  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.663  -0.439   0.075  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.058   1.093  -1.840  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.810   0.310  -2.765  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.411   2.317  -3.210  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.833   3.228  -2.390  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.861   3.463  -1.950  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.621   1.327   0.902  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.711   3.809  -0.492  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.585   2.321  -0.176  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.136   4.003   1.492  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.405   2.584   2.202  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.402   6.436   1.970  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.092   6.187   1.522  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.794   5.616   0.472  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.558   4.443   3.908  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.004   5.413   5.200  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.235   7.339   3.658  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.849   6.652   5.189  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.403   3.375   5.376  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.669   2.480   4.569  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.244   1.663   3.049  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.093   2.450   3.892  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.462   5.184   1.920  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.862   3.891   0.211  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.910   1.469   1.732  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.787   2.934   1.340  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.723   2.482  -1.020  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.339   1.081  -0.200  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.202   1.222  -2.743  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.112  -1.061  -0.220  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.919  -0.312   0.830  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.228  -3.061  -4.214  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.224  -1.119  -3.213  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.766  -4.692  -4.591  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.293  -2.932  -3.754  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.167  -5.025  -1.593  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.167  -6.340  -3.167  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2   37    3    1   42                                             
CONECT    3    2    4                                                       
CONECT    4   33    3    5   43                                             
CONECT    5    6    4                                                       
CONECT    6    7   32    5   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9   10    8   30   11                                             
CONECT   10    9   49   50   51                                             
CONECT   11   27   12    9   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   14   12   55   56                                             
CONECT   14   13   25   16   15                                             
CONECT   15   14   57   58   59                                             
CONECT   16   23   14   17   60                                             
CONECT   17   16   22   18                                                  
CONECT   18   19   17   61                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19                                                       
CONECT   22   17   21   62   63                                             
CONECT   23   24   16   64   65                                             
CONECT   24   25   23   66   67                                             
CONECT   25   27   14   24   26                                             
CONECT   26   25   68                                                       
CONECT   27   28   11   25   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   30   28   72   73                                             
CONECT   30   31   32    9   29                                             
CONECT   31   30   74                                                       
CONECT   32    6   30   75   76                                             
CONECT   33   34    4   35   77                                             
CONECT   34   33   78                                                       
CONECT   35   33   37   36   79                                             
CONECT   36   35   80                                                       
CONECT   37   38   35    2   81                                             
CONECT   38   37   82                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  174    0
END

RDKit          3D

82 87  0  0  0  0  0  0  0  0999 V2000
   -0.3638   -6.0924   -3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -5.4794   -2.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5166   -4.2502   -1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.0633   -2.0584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3936   -1.9392   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -1.4426   -0.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2575   -0.6772   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    0.5983   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    1.5792   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1186    2.7114   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    2.1749    0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7759    2.9591    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    3.4590    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    4.3689    2.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0986    5.7245    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    4.4956    3.7758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0287    5.7541    4.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    6.0224    5.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    7.3741    5.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    7.9470    6.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    7.8808    5.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    6.9096    4.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    3.2132    4.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    2.6309    3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    3.6540    2.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2902    4.5654    2.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    3.0433    0.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9907    2.2675    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    1.6699   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    0.7982   -1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8668    0.4209   -2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.5220   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -3.0471   -3.4230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7645   -1.8467   -3.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032   -4.2661   -3.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2912   -3.8877   -3.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -5.3283   -2.5158 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8099    0.3103   -2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.3168   -3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5849    2.3208   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    4.0026    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    2.5837    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    6.4364    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    6.1866    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    5.6164    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    4.4434    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    5.4131    5.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    7.3386    3.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    6.6517    5.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.3752    5.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693    2.4798    4.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.6634    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    2.4502    3.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    5.1835    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.8914    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4693    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    2.9338    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    2.4819   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    1.0806   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    1.2224   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -1.0610   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.3119    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1669   -5.0253   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -6.3400   -3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 11 27  1  0
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 33 34  1  0
 11 12  1  0
 27 25  1  0
 14 13  1  0
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  6 32  1  0
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 18 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₉

Average Mass

536.6620 Da

Monoisotopic Mass

536.29853 Da

IUPAC Name

4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])C([H])([H])C([H])([H])[C@]5(O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(O[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22+,23-,24-,25+,26-,27-,28+,29+/m1/s1

InChI Key

RAWRNCRYFFPACC-WYPUDXGVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Antiaris toxicaria	JEOL database	Shi, L. -S., et al, J. Nat. Prod. 73, 1214 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.7	ALOGPS
logP	1.11	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.99 m³·mol⁻¹	ChemAxon
Polarizability	58.05 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

25038607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46872576

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi, L. -S., et al. (2010). Shi, L. -S., et al, J. Nat. Prod. 73, 1214 (2010). J. Nat. Prod..

Showing NP-Card for antiaroside A (NP0035394)

MOL for NP0035394 (antiaroside A)

3D MOL for NP0035394 (antiaroside A)

3D SDF for NP0035394 (antiaroside A)

3D-SDF for NP0035394 (antiaroside A)

PDB for NP0035394 (antiaroside A)

3D PDB for NP0035394 (antiaroside A)

SMILES for NP0035394 (antiaroside A)

INCHI for NP0035394 (antiaroside A)

Structure for NP0035394 (antiaroside A)

3D Structure for NP0035394 (antiaroside A)