NP-MRD: Showing NP-Card for sebestenoid D (NP0039844)

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Record Information

Version

2.0

Created at

2021-06-20 22:09:33 UTC

Updated at

2021-06-30 00:13:24 UTC

NP-MRD ID

NP0039844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sebestenoid D

Provided By

JEOL Database JEOL Logo

Description

Sebestenoid D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. sebestenoid D is found in Cordia sebestena. sebestenoid D was first documented in 2010 (Dai, J., et al.). Based on a literature review very few articles have been published on Sebestenoid D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100093D          

 80 84  0  0  0  0            999 V2000
    0.8885    0.3643    4.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6117    3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.7697    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.6725    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    1.1014    1.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1087   -0.0869    1.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4001   -1.3508    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.3230    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.4662    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -3.6294   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -4.7142   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.6726   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.8269   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.5478   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.4682    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.6418    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    3.4423    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.7617   -0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.9319   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    4.1320    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    3.0510    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    3.0575    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.8903    3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    1.8850    4.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.8693    2.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.3963    3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.4259    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -2.7960    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -3.1324    4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -4.4378    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -4.7925    5.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -5.4174    3.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -5.0851    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -6.0421    1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -3.7913    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    5.3768    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    6.3872   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    6.1531   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    7.1312   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    4.9243   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    4.5720   -2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    3.1448   -2.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1872    2.3027   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    2.8770   -4.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    2.0840   -5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.7147   -5.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.0588   -6.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.1243   -4.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -1.2326   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.9067   -3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.2212    5.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.5498    4.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.2270    5.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.9526    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.3056    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.1901    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.1966    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -4.2015    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -5.2720    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.7188   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.8266   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.8305   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    2.1976    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    3.8903    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.4171    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.3753    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.0397    6.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -6.4255    3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -5.7926    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -3.5419    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    5.5731    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    7.3487   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    6.7688   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    3.0079   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    3.9502   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    2.5332   -6.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.9667   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.5298   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.4384   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 43  1  0  0  0  0
 16 15  1  0  0  0  0
 26 27  2  0  0  0  0
 15  5  1  0  0  0  0
 43 44  2  0  0  0  0
  5  6  1  0  0  0  0
 21 20  1  0  0  0  0
  5  3  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  1  0  0  0  0
 45 46  2  0  0  0  0
  3  4  2  0  0  0  0
 40 38  2  0  0  0  0
  6  7  1  0  0  0  0
 21 22  2  0  0  0  0
  7 14  2  0  0  0  0
 38 37  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  2  0  0  0  0
 37 36  2  0  0  0  0
 10  9  1  0  0  0  0
 36 20  1  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
 40 19  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 46 48  1  0  0  0  0
 12 13  1  0  0  0  0
 42 43  1  0  0  0  0
 23 25  1  0  0  0  0
 46 47  1  0  0  0  0
 44 45  1  0  0  0  0
 48 49  1  0  0  0  0
 23 24  2  0  0  0  0
 38 39  1  0  0  0  0
 19 18  1  0  0  0  0
 27 28  1  0  0  0  0
 18 42  1  0  0  0  0
 28 29  2  0  0  0  0
 42 41  1  0  0  0  0
 29 30  1  0  0  0  0
 41 40  1  0  0  0  0
 30 32  2  0  0  0  0
 48 50  2  0  0  0  0
 32 33  1  0  0  0  0
 18 16  1  0  0  0  0
 33 35  2  0  0  0  0
 35 28  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 50 80  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 37 73  1  0  0  0  0
 36 72  1  0  0  0  0
 18 62  1  6  0  0  0
 42 75  1  1  0  0  0
  5 54  1  1  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
 14 61  1  0  0  0  0
  9 58  1  0  0  0  0
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  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
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 11 59  1  0  0  0  0
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 29 67  1  0  0  0  0
 32 69  1  0  0  0  0
 35 71  1  0  0  0  0
 31 68  1  0  0  0  0
 34 70  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    0.8885    0.3643    4.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6117    3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.7697    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.6725    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    1.1014    1.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1087   -0.0869    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3508    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.3230    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.4662    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -3.6294   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -4.7142   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.6726   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.8269   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.5478   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.4682    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.6418    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    3.4423    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.7617   -0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.9319   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6510    3.0510    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    3.0575    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.8903    3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    1.8850    4.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.8693    2.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.3963    3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.4259    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2304   -3.1324    4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -4.4378    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -4.7925    5.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -5.4174    3.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -5.0851    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -6.0421    1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -3.7913    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    5.3768    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    6.3872   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    6.1531   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4069    4.5720   -2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    3.1448   -2.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1872    2.3027   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1963   -1.2326   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.9067   -3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.2212    5.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2555   -2.1966    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -4.2015    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -5.2720    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.7188   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.8266   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.8305   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    2.1976    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    3.8903    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.4171    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.3753    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.0397    6.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -6.4255    3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -5.7926    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -3.5419    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    5.5731    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    7.3487   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    6.7688   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    3.0079   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    3.9502   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    2.5332   -6.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.9667   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.5298   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.4384   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 43  1  0
 16 15  1  0
 26 27  2  0
 15  5  1  0
 43 44  2  0
  5  6  1  0
 21 20  1  0
  5  3  1  0
 20 19  2  0
  3  2  1  0
 45 46  2  0
  3  4  2  0
 40 38  2  0
  6  7  1  0
 21 22  2  0
  7 14  2  0
 38 37  1  0
 14 12  1  0
 12 10  2  0
 37 36  2  0
 10  9  1  0
 36 20  1  0
  9  8  2  0
  8  7  1  0
 40 19  1  0
  2  1  1  0
 22 23  1  0
 10 11  1  0
 46 48  1  0
 12 13  1  0
 42 43  1  0
 23 25  1  0
 46 47  1  0
 44 45  1  0
 48 49  1  0
 23 24  2  0
 38 39  1  0
 19 18  1  0
 27 28  1  0
 18 42  1  0
 28 29  2  0
 42 41  1  0
 29 30  1  0
 41 40  1  0
 30 32  2  0
 48 50  2  0
 32 33  1  0
 18 16  1  0
 33 35  2  0
 35 28  1  0
 25 26  1  0
 30 31  1  0
 16 17  2  0
 33 34  1  0
 44 76  1  0
 45 77  1  0
 50 80  1  0
 21 63  1  0
 22 64  1  0
 26 65  1  0
 27 66  1  0
 37 73  1  0
 36 72  1  0
 18 62  1  6
 42 75  1  1
  5 54  1  1
  6 55  1  0
  6 56  1  0
 14 61  1  0
  9 58  1  0
  8 57  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 11 59  1  0
 13 60  1  0
 47 78  1  0
 49 79  1  0
 39 74  1  0
 29 67  1  0
 32 69  1  0
 35 71  1  0
 31 68  1  0
 34 70  1  0
M  END


  Mrv1652306212100093D          

 80 84  0  0  0  0            999 V2000
    0.8885    0.3643    4.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6117    3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.7697    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.6725    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    1.1014    1.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1087   -0.0869    1.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4001   -1.3508    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.3230    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.4662    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -3.6294   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -4.7142   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.6726   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.8269   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.5478   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.4682    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.6418    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    3.4423    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.7617   -0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.9319   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    4.1320    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    3.0510    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    3.0575    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.8903    3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    1.8850    4.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.8693    2.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.3963    3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.4259    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -2.7960    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -3.1324    4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -4.4378    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -4.7925    5.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -5.4174    3.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -5.0851    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -6.0421    1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -3.7913    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    5.3768    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    6.3872   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    6.1531   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    7.1312   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    4.9243   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    4.5720   -2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    3.1448   -2.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1872    2.3027   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    2.8770   -4.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    2.0840   -5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.7147   -5.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.0588   -6.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.1243   -4.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -1.2326   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.9067   -3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.2212    5.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.5498    4.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.2270    5.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.9526    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.3056    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.1901    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.1966    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -4.2015    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -5.2720    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.7188   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.8266   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.8305   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    2.1976    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    3.8903    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.4171    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.3753    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.0397    6.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -6.4255    3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -5.7926    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -3.5419    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    5.5731    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    7.3487   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    6.7688   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    3.0079   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    3.9502   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    2.5332   -6.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.9667   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.5298   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.4384   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 43  1  0  0  0  0
 16 15  1  0  0  0  0
 26 27  2  0  0  0  0
 15  5  1  0  0  0  0
 43 44  2  0  0  0  0
  5  6  1  0  0  0  0
 21 20  1  0  0  0  0
  5  3  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  1  0  0  0  0
 45 46  2  0  0  0  0
  3  4  2  0  0  0  0
 40 38  2  0  0  0  0
  6  7  1  0  0  0  0
 21 22  2  0  0  0  0
  7 14  2  0  0  0  0
 38 37  1  0  0  0  0
 14 12  1  0  0  0  0
 12 10  2  0  0  0  0
 37 36  2  0  0  0  0
 10  9  1  0  0  0  0
 36 20  1  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
 40 19  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 46 48  1  0  0  0  0
 12 13  1  0  0  0  0
 42 43  1  0  0  0  0
 23 25  1  0  0  0  0
 46 47  1  0  0  0  0
 44 45  1  0  0  0  0
 48 49  1  0  0  0  0
 23 24  2  0  0  0  0
 38 39  1  0  0  0  0
 19 18  1  0  0  0  0
 27 28  1  0  0  0  0
 18 42  1  0  0  0  0
 28 29  2  0  0  0  0
 42 41  1  0  0  0  0
 29 30  1  0  0  0  0
 41 40  1  0  0  0  0
 30 32  2  0  0  0  0
 48 50  2  0  0  0  0
 32 33  1  0  0  0  0
 18 16  1  0  0  0  0
 33 35  2  0  0  0  0
 35 28  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 50 80  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 37 73  1  0  0  0  0
 36 72  1  0  0  0  0
 18 62  1  6  0  0  0
 42 75  1  1  0  0  0
  5 54  1  1  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
 14 61  1  0  0  0  0
  9 58  1  0  0  0  0
  8 57  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 47 78  1  0  0  0  0
 49 79  1  0  0  0  0
 39 74  1  0  0  0  0
 29 67  1  0  0  0  0
 32 69  1  0  0  0  0
 35 71  1  0  0  0  0
 31 68  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C(/[H])OC(=O)C(\[H])=C(/[H])C2=C3C(O[C@]([H])(C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@@]3([H])C(=O)O[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])=C(O[H])C([H])=C2[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O14/c1-47-35(45)29(15-18-2-6-24(39)27(42)14-18)49-36(46)32-31-20(5-9-30(44)48-11-10-19-12-22(37)17-23(38)13-19)3-8-26(41)34(31)50-33(32)21-4-7-25(40)28(43)16-21/h2-14,16-17,29,32-33,37-43H,15H2,1H3/b9-5+,11-10+/t29-,32+,33-/m1/s1

> <INCHI_KEY>
PBJCLOKWKBYAKD-LCDLZYRGSA-N

> <FORMULA>
C36H30O14

> <MOLECULAR_WEIGHT>
686.622

> <EXACT_MASS>
686.163555646

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
66.47575591037247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-2-(3,5-dihydroxyphenyl)ethenyl (2E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-({[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.538141196666665

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.12009971775329

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.673915993122895

> <JCHEM_PKA_STRONGEST_BASIC>
-4.967440806802186

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
176.0332

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-(3,5-dihydroxyphenyl)ethenyl (2E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-({[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    0.8885    0.3643    4.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6117    3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.7697    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.6725    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    1.1014    1.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1087   -0.0869    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3508    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.3230    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.4662    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -3.6294   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -4.7142   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.6726   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.8269   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.5478   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.4682    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.6418    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    3.4423    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.7617   -0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.9319   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    4.1320    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    3.0510    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    3.0575    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    1.8903    3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    1.8850    4.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.8693    2.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.3963    3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.4259    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4069    4.5720   -2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1872    2.3027   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    2.8770   -4.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5254    0.7147   -5.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.0588   -6.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1963   -1.2326   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.9067   -3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.2212    5.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.5498    4.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.2270    5.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.9526    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.3056    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.1901    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.1966    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -4.2015    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -5.2720    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.7188   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.8266   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.8305   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    2.1976    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105    3.8903    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.4171    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.3753    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.0397    6.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -6.4255    3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574   -5.7926    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -3.5419    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    5.5731    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    7.3487   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    6.7688   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    3.0079   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    3.9502   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    2.5332   -6.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.9667   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.5298   -3.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.4384   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 43  1  0
 16 15  1  0
 26 27  2  0
 15  5  1  0
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 35 71  1  0
 31 68  1  0
 34 70  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       0.889   0.364   4.887  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.786   0.612   3.803  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.161   0.770   2.602  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.047   0.673   2.421  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.172   1.101   1.501  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.109  -0.087   1.233  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.400  -1.351   0.796  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.017  -2.323   1.736  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.317  -3.466   1.337  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.990  -3.629  -0.002  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.286  -4.714  -0.448  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.371  -2.673  -0.939  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.030  -2.827  -2.254  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.086  -1.548  -0.555  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.493   1.468   0.281  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.794   2.642   0.371  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.929   3.442   1.286  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.173   2.762  -0.787  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.087   3.932  -0.669  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.183   4.132   0.166  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.651   3.051   1.030  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.477   3.058   2.361  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.784   1.890   3.226  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.547   1.885   4.427  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.305   0.869   2.484  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.165  -0.396   3.057  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.775  -1.426   2.298  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.487  -2.796   2.740  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.230  -3.132   4.076  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.864  -4.438   4.407  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.599  -4.793   5.698  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.736  -5.417   3.430  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.995  -5.085   2.109  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.821  -6.042   1.151  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.372  -3.791   1.757  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.827   5.377   0.123  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.377   6.387  -0.746  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.289   6.153  -1.578  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.864   7.131  -2.423  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.663   4.924  -1.532  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.407   4.572  -2.314  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.597   3.145  -2.066  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.187   2.303  -3.275  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.371   2.877  -4.432  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.728   2.084  -5.526  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.525   0.715  -5.469  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.874  -0.059  -6.538  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.028   0.124  -4.338  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.196  -1.233  -4.353  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.386   0.907  -3.246  0.00  0.00           C+0
HETATM   51  H   UNK     0       0.224   1.221   5.034  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.313  -0.550   4.710  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.484   0.227   5.794  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.782   1.953   1.831  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.707  -0.306   2.127  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.826   0.190   0.449  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.256  -2.197   2.791  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.031  -4.202   2.083  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.069  -5.272   0.326  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.619  -3.719  -2.281  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.398  -0.827  -1.303  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.744   1.831  -0.869  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.075   2.198   0.507  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.010   3.890   2.876  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.370  -0.417   4.118  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.602  -1.230   1.241  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.289  -2.375   4.852  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.800  -4.040   6.279  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.437  -6.426   3.700  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.357  -5.793   0.377  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.539  -3.542   0.712  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.688   5.573   0.758  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.882   7.349  -0.772  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.085   6.769  -2.885  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.680   3.008  -1.946  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.538   3.950  -4.499  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.161   2.533  -6.415  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.630  -0.967  -6.268  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.585  -1.530  -3.502  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.815   0.438  -2.367  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   15    6    3   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6   14    8                                                  
CONECT    8    9    7   57                                                  
CONECT    9   10    8   58                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   59                                                       
CONECT   12   14   10   13                                                  
CONECT   13   12   60                                                       
CONECT   14    7   12   61                                                  
CONECT   15   16    5                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   19   42   16   62                                             
CONECT   19   20   40   18                                                  
CONECT   20   21   19   36                                                  
CONECT   21   20   22   63                                                  
CONECT   22   21   23   64                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   27   25   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   67                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   68                                                       
CONECT   32   30   33   69                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   70                                                       
CONECT   35   33   28   71                                                  
CONECT   36   37   20   72                                                  
CONECT   37   38   36   73                                                  
CONECT   38   40   37   39                                                  
CONECT   39   38   74                                                       
CONECT   40   38   19   41                                                  
CONECT   41   42   40                                                       
CONECT   42   43   18   41   75                                             
CONECT   43   50   44   42                                                  
CONECT   44   43   45   76                                                  
CONECT   45   46   44   77                                                  
CONECT   46   45   48   47                                                  
CONECT   47   46   78                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48   79                                                       
CONECT   50   43   48   80                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   18                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   42                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   47                                                            
CONECT   79   49                                                            
CONECT   80   50                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    0.8885    0.3643    4.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.6117    3.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.7697    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.6725    2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    1.1014    1.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1087   -0.0869    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.3508    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -2.3230    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.4662    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -3.6294   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -4.7142   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.6726   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.8269   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.5478   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    1.4682    0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.6418    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    3.4423    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.7617   -0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0874    3.9319   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    4.1320    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    3.0510    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7835    1.8903    3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3055    0.8693    2.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -0.3963    3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.4259    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -2.7960    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -3.1324    4.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -4.4378    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -4.7925    5.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -5.4174    3.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -5.0851    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -6.0421    1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -3.7913    1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    5.3768    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    6.3872   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    6.1531   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6631    4.9243   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    4.5720   -2.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    3.1448   -2.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1872    2.3027   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    2.8770   -4.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    2.0840   -5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.7147   -5.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.0588   -6.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.1243   -4.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -1.2326   -4.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.9067   -3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    1.2212    5.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4835    0.2270    5.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.9526    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.3056    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.1901    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.1966    2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -4.2015    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -5.2720    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -3.7188   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.8266   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0105    3.8903    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.4171    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.2297    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.3753    4.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -4.0397    6.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -6.4255    3.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5391   -3.5419    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    5.5731    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5378    3.9502   -4.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₀O₁₄

Average Mass

686.6220 Da

Monoisotopic Mass

686.16356 Da

IUPAC Name

(E)-2-(3,5-dihydroxyphenyl)ethenyl (2E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-({[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy}carbonyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C(/[H])OC(=O)C(\[H])=C(/[H])C2=C3C(O[C@]([H])(C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@@]3([H])C(=O)O[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])=C(O[H])C([H])=C2[H])=C([H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C36H30O14/c1-47-35(45)29(15-18-2-6-24(39)27(42)14-18)49-36(46)32-31-20(5-9-30(44)48-11-10-19-12-22(37)17-23(38)13-19)3-8-26(41)34(31)50-33(32)21-4-7-25(40)28(43)16-21/h2-14,16-17,29,32-33,37-43H,15H2,1H3/b9-5+,11-10+/t29-,32+,33-/m1/s1

InChI Key

PBJCLOKWKBYAKD-LCDLZYRGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cordia sebestena	JEOL database	Dai, J., et al, Phytochem. 71, 2168 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Coumaran
Catechol
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enol ester
Carboxylic acid ester
Ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	4.54	ALOGPS
logP	5.54	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	176.03 m³·mol⁻¹	ChemAxon
Polarizability	66.48 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

50906342

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dai, J., et al. (2010). Dai, J., et al, Phytochem. 71, 2168 (2010). Phytochem..

Showing NP-Card for sebestenoid D (NP0039844)

MOL for NP0039844 (sebestenoid D)

3D MOL for NP0039844 (sebestenoid D)

3D SDF for NP0039844 (sebestenoid D)

3D-SDF for NP0039844 (sebestenoid D)

PDB for NP0039844 (sebestenoid D)

3D PDB for NP0039844 (sebestenoid D)

SMILES for NP0039844 (sebestenoid D)

INCHI for NP0039844 (sebestenoid D)

Structure for NP0039844 (sebestenoid D)

3D Structure for NP0039844 (sebestenoid D)