NP-MRD: Showing NP-Card for cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside. (NP0041353)

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Record Information

Version

2.0

Created at

2021-06-20 23:17:12 UTC

Updated at

2021-06-30 00:15:49 UTC

NP-MRD ID

NP0041353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.

Provided By

JEOL Database JEOL Logo

Description

Cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system. cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside. is found in Cimicifuga foetida. cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside. was first documented in 2012 (Lu, L., et al.). Based on a literature review very few articles have been published on Cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101173D          

 82 86  0  0  0  0            999 V2000
    4.5410    0.9171    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    2.2131    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    3.1384    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.8859    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    3.9289   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.6085   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    4.3666   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    3.9268   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    2.9934   -3.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    4.7042   -2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    4.3480   -3.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7789    3.0409   -3.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0779    3.1486   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.9219   -1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8369    2.0432    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    2.3867    0.8479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7530    1.2123    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    1.2596    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.0836    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1245    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.0911    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -2.2585    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -2.3837    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -2.9080    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -3.2938    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9436   -4.2841    3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7105    1.4689   -3.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8042    2.6016   -5.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    5.2269   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0098    4.7230    2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.3156    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.4211    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1450   -2.8262   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.0022    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -5.9109    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -7.7199    5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -7.6545    3.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -6.4112    4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -6.0576    6.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -4.6982    6.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -4.7993    5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -6.6941    4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -4.3753    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -5.1357    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    2.2926   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3267    6.0454   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    6.4884    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    3.8623    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 28 21  2  0  0  0  0
  3 45  2  0  0  0  0
 21 19  1  0  0  0  0
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  5  4  2  0  0  0  0
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 29 17  1  0  0  0  0
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  3  2  1  0  0  0  0
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 21 22  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 14 37  1  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    4.5410    0.9171    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    2.2131    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    3.1384    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.8859    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    3.9289   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.6085   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    4.3666   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    3.9268   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    2.9934   -3.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    4.7042   -2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    4.3480   -3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    3.0409   -3.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0779    3.1486   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.9219   -1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8369    2.0432    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    2.3867    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    1.2123    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    1.2596    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.0836    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1245    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5214   -2.2585    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1202   -3.2938    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9436   -4.2841    3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4239   -4.5699    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8008   -3.9669    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.3514   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -2.8262   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.0022    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -5.9109    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -7.7199    5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -7.6545    3.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -6.4112    4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -6.0576    6.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -4.6982    6.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -4.7993    5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -6.6941    4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -4.3753    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -5.1357    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    2.2926   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    0.3533   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    0.5966   -3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.5415   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    3.5826   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    2.2320   -5.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    6.0454   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    6.4884    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    3.8623    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 28 21  2  0
  3 45  2  0
 21 19  1  0
 45 44  1  0
 25 36  1  0
 44 43  2  0
 36 31  1  0
 43  5  1  0
 31 30  1  0
  5  4  2  0
  4  3  1  0
 30 26  1  0
  5  6  1  0
 28 29  1  0
  6  7  2  0
 19 20  2  0
  7  8  1  0
 29 17  1  0
  8 10  1  0
 22 23  1  0
  8  9  2  0
 28 27  1  0
  3  2  1  0
 23 24  1  0
 45 46  1  0
 21 22  1  0
  2  1  1  0
 17 16  1  0
 22 25  2  0
 31 32  1  0
 26 27  2  0
 32 33  1  0
 26 25  1  0
 32 34  1  0
 17 18  2  0
 32 35  1  6
 14 37  1  0
 37 39  1  0
 39 41  1  0
 41 12  1  0
 12 13  1  0
 13 14  1  0
 41 42  1  0
 39 40  1  0
 37 38  1  0
 18 19  1  0
 12 11  1  0
 11 10  1  0
 14 15  1  0
 18 59  1  0
 27 63  1  0
 36 72  1  0
 36 73  1  0
 31 64  1  6
 24 60  1  0
 24 61  1  0
 24 62  1  0
 16 57  1  0
 16 58  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 44 81  1  0
 43 80  1  0
  4 50  1  0
  6 51  1  0
  7 52  1  0
 46 82  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 14 56  1  1
 41 78  1  6
 42 79  1  0
 39 76  1  1
 40 77  1  0
 37 74  1  6
 38 75  1  0
 12 55  1  1
 11 53  1  0
 11 54  1  0
M  END


  Mrv1652306212101173D          

 82 86  0  0  0  0            999 V2000
    4.5410    0.9171    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    2.2131    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    3.1384    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.8859    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    3.9289   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.6085   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    4.3666   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    3.9268   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    2.9934   -3.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    4.7042   -2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    4.3480   -3.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7789    3.0409   -3.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0779    3.1486   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.9219   -1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8369    2.0432    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    2.3867    0.8479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7530    1.2123    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    1.2596    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.0836    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    0.1245    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.0911    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -2.2585    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -2.3837    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -2.9080    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -3.2938    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -3.1919    2.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -2.0653    2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -1.0061    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    0.1034    1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.2841    3.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -5.2835    3.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8234   -6.1819    4.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0977   -7.0300    4.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -5.3821    5.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -7.0996    4.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -4.5699    2.9327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9024    1.5488   -1.9960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3981    0.2866   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    1.4689   -3.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9736    1.2701   -4.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    2.7514   -4.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8042    2.6016   -5.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    5.2269   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    5.4854    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    4.4437    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    4.7230    2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.3156    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.4211    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.9695    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.8818   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.6741   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    5.2808   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    5.1770   -3.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    4.3008   -4.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    2.2189   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    1.1173   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    3.2661    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    2.6805    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.1318    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -3.9669    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.3514   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -2.8262   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.0022    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -5.9109    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -7.7199    5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -7.6545    3.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -6.4112    4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -6.0576    6.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -4.6982    6.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -4.7993    5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -6.6941    4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -4.3753    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -5.1357    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    2.2926   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    0.3533   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    0.5966   -3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.5415   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    3.5826   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    2.2320   -5.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    6.0454   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    6.4884    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    3.8623    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 28 21  2  0  0  0  0
  3 45  2  0  0  0  0
 21 19  1  0  0  0  0
 45 44  1  0  0  0  0
 25 36  1  0  0  0  0
 44 43  2  0  0  0  0
 36 31  1  0  0  0  0
 43  5  1  0  0  0  0
 31 30  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
 30 26  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  2  0  0  0  0
 19 20  2  0  0  0  0
  7  8  1  0  0  0  0
 29 17  1  0  0  0  0
  8 10  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  2  0  0  0  0
 28 27  1  0  0  0  0
  3  2  1  0  0  0  0
 23 24  1  0  0  0  0
 45 46  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
 22 25  2  0  0  0  0
 31 32  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 26 25  1  0  0  0  0
 32 34  1  0  0  0  0
 17 18  2  0  0  0  0
 32 35  1  6  0  0  0
 14 37  1  0  0  0  0
 37 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 41 42  1  0  0  0  0
 39 40  1  0  0  0  0
 37 38  1  0  0  0  0
 18 19  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
 18 59  1  0  0  0  0
 27 63  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 31 64  1  6  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 44 81  1  0  0  0  0
 43 80  1  0  0  0  0
  4 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
 46 82  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 14 56  1  1  0  0  0
 41 78  1  6  0  0  0
 42 79  1  0  0  0  0
 39 76  1  1  0  0  0
 40 77  1  0  0  0  0
 37 74  1  6  0  0  0
 38 75  1  0  0  0  0
 12 55  1  1  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C3=C([H])C(=O)C4=C(O3)C([H])=C3O[C@@]([H])(C([H])([H])C3=C4OC([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O14/c1-32(2,39)24-11-17-20(45-24)12-22-26(30(17)41-4)19(34)10-16(44-22)13-43-31-29(38)28(37)27(36)23(46-31)14-42-25(35)8-6-15-5-7-18(33)21(9-15)40-3/h5-10,12,23-24,27-29,31,33,36-39H,11,13-14H2,1-4H3/b8-6+/t23-,24+,27-,28+,29-,31-/m1/s1

> <INCHI_KEY>
WSNBNDKWDOZODN-XWPFMRSESA-N

> <FORMULA>
C32H36O14

> <MOLECULAR_WEIGHT>
644.626

> <EXACT_MASS>
644.210505839

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.49216566439583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H,5H-furo[3,2-g]chromen-7-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.417824513666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.191690063763673

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.865726586492071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106437298307964

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
160.3315

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H-furo[3,2-g]chromen-7-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    4.5410    0.9171    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    2.2131    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    3.1384    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.8859    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    3.9289   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.6085   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    4.3666   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    3.9268   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    2.9934   -3.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    4.7042   -2.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    4.3480   -3.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    3.0409   -3.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0779    3.1486   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.9219   -1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8369    2.0432    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    2.3867    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3386    0.1034    1.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8954   -5.2835    3.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8234   -6.1819    4.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0977   -7.0300    4.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -5.3821    5.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9024    1.5488   -1.9960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3981    0.2866   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9736    1.2701   -4.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    2.7514   -4.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8042    2.6016   -5.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    5.2269   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    5.4854    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    4.4437    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    4.7230    2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.3156    2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.4211    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.9695    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.8818   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    2.6741   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    5.2808   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    5.1770   -3.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    4.3008   -4.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    2.2189   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    1.1173   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    3.2661    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    2.6805    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.1318    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -3.9669    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.3514   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -2.8262   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -2.0022    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -5.9109    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -7.7199    5.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -7.6545    3.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -6.4112    4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -6.0576    6.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -4.6982    6.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -4.7993    5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -6.6941    4.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -4.3753    3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -5.1357    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    2.2926   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    0.3533   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    0.5966   -3.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.5415   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    3.5826   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    2.2320   -5.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    6.0454   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    6.4884    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    3.8623    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 28 21  2  0
  3 45  2  0
 21 19  1  0
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 12 55  1  1
 11 53  1  0
 11 54  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       4.541   0.917   1.895  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.135   2.213   1.913  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.598   3.138   1.054  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.652   2.886   0.061  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.165   3.929  -0.746  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.173   3.608  -1.779  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.095   4.367  -2.027  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.109   3.927  -3.034  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.254   2.993  -3.804  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.991   4.704  -2.902  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.119   4.348  -3.729  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.779   3.041  -3.260  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.078   3.149  -1.855  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.569   1.922  -1.321  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.837   2.043   0.081  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.682   2.387   0.848  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.753   1.212   1.008  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.473   1.260   0.618  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.396   0.084   0.796  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.548   0.125   0.387  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.206  -1.091   1.461  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.521  -2.259   1.747  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.858  -2.384   1.495  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.076  -2.908   0.183  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.120  -3.294   2.411  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.456  -3.192   2.757  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.200  -2.065   2.478  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.562  -1.006   1.827  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.339   0.103   1.593  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.944  -4.284   3.422  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.895  -5.284   3.284  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.823  -6.182   4.544  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.098  -7.030   4.649  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.659  -5.382   5.844  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.271  -7.100   4.413  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.424  -4.570   2.933  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.902   1.549  -1.996  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.398   0.287  -1.523  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.710   1.469  -3.509  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.974   1.270  -4.164  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.066   2.751  -4.045  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.804   2.602  -5.439  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.664   5.227  -0.568  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.620   5.485   0.415  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.074   4.444   1.212  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.010   4.723   2.171  0.00  0.00           O+0
HETATM   47  H   UNK     0       5.034   0.316   2.665  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.702   0.421   0.933  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.477   0.970   2.147  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.272   1.882  -0.103  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.330   2.674  -2.317  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.880   5.281  -1.488  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.829   5.177  -3.632  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.807   4.301  -4.779  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.066   2.219  -3.397  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.838   1.117  -1.470  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.182   3.266   0.426  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.038   2.680   1.842  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.023   2.132   0.160  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.801  -3.967   0.143  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.528  -2.351  -0.584  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.145  -2.826  -0.036  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.243  -2.002   2.770  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.171  -5.911   2.422  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.037  -7.720   5.499  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.225  -7.654   3.757  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.993  -6.411   4.770  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.590  -6.058   6.705  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.496  -4.698   6.012  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.268  -4.799   5.846  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.067  -6.694   4.798  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.055  -4.375   3.804  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.993  -5.136   2.190  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.673   2.293  -1.758  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.380   0.353  -0.546  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.100   0.597  -3.775  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.404   0.542  -3.671  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.774   3.583  -3.935  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.628   2.232  -5.820  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.327   6.045  -1.199  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.011   6.488   0.554  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.195   3.862   2.595  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3   45    4    2                                                  
CONECT    4    5    3   50                                                  
CONECT    5   43    4    6                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   10   53   54                                             
CONECT   12   41   13   11   55                                             
CONECT   13   12   14                                                       
CONECT   14   37   13   15   56                                             
CONECT   15   16   14                                                       
CONECT   16   15   17   57   58                                             
CONECT   17   29   16   18                                                  
CONECT   18   17   19   59                                                  
CONECT   19   21   20   18                                                  
CONECT   20   19                                                            
CONECT   21   28   19   22                                                  
CONECT   22   23   21   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   60   61   62                                             
CONECT   25   36   22   26                                                  
CONECT   26   30   27   25                                                  
CONECT   27   28   26   63                                                  
CONECT   28   21   29   27                                                  
CONECT   29   28   17                                                       
CONECT   30   31   26                                                       
CONECT   31   36   30   32   64                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   65   66   67                                             
CONECT   34   32   68   69   70                                             
CONECT   35   32   71                                                       
CONECT   36   25   31   72   73                                             
CONECT   37   14   39   38   74                                             
CONECT   38   37   75                                                       
CONECT   39   37   41   40   76                                             
CONECT   40   39   77                                                       
CONECT   41   39   12   42   78                                             
CONECT   42   41   79                                                       
CONECT   43   44    5   80                                                  
CONECT   44   45   43   81                                                  
CONECT   45    3   44   46                                                  
CONECT   46   45   82                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   31                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
CONECT   81   44                                                            
CONECT   82   46                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    4.5410    0.9171    1.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    2.2131    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    3.1384    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    2.8859    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    3.9289   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.6085   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    4.3666   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    3.9268   -3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    2.9934   -3.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Cimifugin-4'-O-[6''-feruloyl]-b-D-glucopyranoside	Generator
Cimifugin-4'-O-[6''-feruloyl]-β-D-glucopyranoside	Generator
Cimifugin-4'-O-(6''-feruloyl)-beta-D-glucopyranoside	MeSH

Chemical Formula

C₃₂H₃₆O₁₄

Average Mass

644.6260 Da

Monoisotopic Mass

644.21051 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H,5H-furo[3,2-g]chromen-7-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H-furo[3,2-g]chromen-7-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C3=C([H])C(=O)C4=C(O3)C([H])=C3O[C@@]([H])(C([H])([H])C3=C4OC([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H36O14/c1-32(2,39)24-11-17-20(45-24)12-22-26(30(17)41-4)19(34)10-16(44-22)13-43-31-29(38)28(37)27(36)23(46-31)14-42-25(35)8-6-15-5-7-18(33)21(9-15)40-3/h5-10,12,23-24,27-29,31,33,36-39H,11,13-14H2,1-4H3/b8-6+/t23-,24+,27-,28+,29-,31-/m1/s1

InChI Key

WSNBNDKWDOZODN-XWPFMRSESA-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
Actaea cimicifuga	JEOL database	Lu, L., et al, Chem. Pharm. Bull. 60, 571 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Furanochromones

Alternative Parents

Substituents

Furanochromone
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Coumaran
Phenol ether
Styrene
Methoxybenzene
Phenoxy compound
Anisole
Fatty acid ester
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Pyran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Ether
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.99	ALOGPS
logP	1.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.33 m³·mol⁻¹	ChemAxon
Polarizability	65.49 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

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

57385068

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu, L., et al. (2012). Lu, L., et al, Chem. Pharm. Bull. 60, 571 (2012). Chem. Pharm. Bull..

Showing NP-Card for cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside. (NP0041353)

MOL for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

3D MOL for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

3D SDF for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

3D-SDF for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

PDB for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

3D PDB for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

SMILES for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

INCHI for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

Structure for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)

3D Structure for NP0041353 (cimifugin-4'-O-[6''-feruloyl]-beta-D-glucopyranoside.)