NP-MRD: Showing NP-Card for (2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate (NP0208479)

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Record Information

Version

1.0

Created at

2022-09-05 05:29:53 UTC

Updated at

2022-09-05 05:29:54 UTC

NP-MRD ID

NP0208479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate

Description

Scropolioside D, also known as scropoloside-D2, belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. (2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate is found in Scrophularia deserti and Scrophularia spicata. It was first documented in 2003 (PMID: 12673026). Based on a literature review very few articles have been published on Scropolioside D (PMID: 25016952).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207292D          

 51 56  0  0  1  0            999 V2000
    5.8487    4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    4.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408    2.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9228    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7697    3.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    4.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4386    7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    8.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    8.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 11 34  1  0  0  0  0
 17 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    3.4024    6.1249    2.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118    4.7923    2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    4.5422    3.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    3.7939    1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    2.5232    1.6516 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0082    1.4507    2.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7608    0.6425    3.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7010    1.5773    0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    0.9207    0.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8983    2.2876   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6387    0.4202    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0702   -0.7503    0.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0625   -1.5089    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675   -1.7564   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2345   -1.0778    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -1.2765   -0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4660   -0.3809    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7157   -0.5333   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515   -2.7159    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1196   -3.0010   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8428   -3.5979   -0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4009    1.8488   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  1
  9 60  1  6
 11 61  1  6
 12 62  1  6
 15 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  1
 34 81  1  1
 33 80  1  0
 32 79  1  0
 18 67  1  6
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 22 69  1  6
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  1
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 28 76  1  0
 29 77  1  1
 30 78  1  0
 35 82  1  1
 38 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  6
 44 87  1  0
 45 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
  5 55  1  1
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END


  Mrv1652309052207292D          

 51 56  0  0  1  0            999 V2000
    5.8487    4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    4.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408    2.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9228    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1947    3.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    4.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    8.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    8.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 14  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 11 34  1  0  0  0  0
 17 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1

> <INCHI_KEY>
XTDOKCBBQODVJW-LTDPXCIYSA-N

> <FORMULA>
C34H42O17

> <MOLECULAR_WEIGHT>
722.693

> <EXACT_MASS>
722.242199892

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.5285674472535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
-0.23958775000000082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166493774543529

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203215698428314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
238.72999999999996

> <JCHEM_REFRACTIVITY>
165.9318

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.918   9.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.531   8.395   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.258   9.261   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.417   6.859   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.030   6.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.916   4.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.189   3.787   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.256   4.851   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.752  -2.042   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.320  -4.783   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.575  -7.343   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.538  -8.409   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.115  -3.491   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.524  -2.856   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.891  -1.360   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.370   6.387   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.097   7.253   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.710   6.584   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.596   5.048   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.437   7.450   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.757   7.056   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.871   8.592   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.598   9.458   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.211   8.789   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.711  10.994   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.438  11.861   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.552  13.396   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.279  14.263   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.393  15.799   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.780  16.468   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.053  15.601   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.939  14.066   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15   17                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   34                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   11   17                                                  
CONECT   35    9   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    5   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
6-O-((2'',4''-Di-O-acetyl-3''-O-trans-cinnamoyl)-alpha-L-rhamnopyranosyl)catalpol	MeSH
Scropoloside-D2	MeSH

Chemical Formula

C₃₄H₄₂O₁₇

Average Mass

722.6930 Da

Monoisotopic Mass

722.24220 Da

IUPAC Name

(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1

InChI Key

XTDOKCBBQODVJW-LTDPXCIYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scrophularia deserti	LOTUS Database	35616633
Scrophularia spicata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen 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	-0.24	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	238.73 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	165.93 m³·mol⁻¹	ChemAxon
Polarizability	71.53 Å³	ChemAxon
Number of Rings	6	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

5293893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ahmed B, Al-Rehaily AJ, Al-Howiriny TA, El-Sayed KA, Ahmad MS: Scropolioside-D2 and harpagoside-B: two new iridoid glycosides from Scrophularia deserti and their antidiabetic and antiinflammatory activity. Biol Pharm Bull. 2003 Apr;26(4):462-7. doi: 10.1248/bpb.26.462. [PubMed:12673026 ]
Zhang L, Zhu T, Qian F, Xu J, Dorje G, Zhao Z, Guo F, Li Y: Iridoid glycosides isolated from Scrophularia dentata Royle ex Benth. and their anti-inflammatory activity. Fitoterapia. 2014 Oct;98:84-90. doi: 10.1016/j.fitote.2014.07.005. Epub 2014 Jul 10. [PubMed:25016952 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate (NP0208479)

MOL for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0208479 ((2s,3r,4r,5s,6s)-3,5-bis(acetyloxy)-2-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2e)-3-phenylprop-2-enoate)