NP-MRD: Showing NP-Card for 2''-O-feruloylorientin (NP0031232)

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Record Information

Version

1.0

Created at

2021-06-19 22:22:30 UTC

Updated at

2021-06-29 23:59:41 UTC

NP-MRD ID

NP0031232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2''-O-feruloylorientin

Provided By

JEOL Database JEOL Logo

Description

2''-Feruloylorientin belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 2''-O-feruloylorientin is found in Trollius ledebouri. It was first documented in 2005 ( Zou, J. -H., et al.). Based on a literature review very few articles have been published on 2''-Feruloylorientin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100223D          

 73 77  0  0  0  0            999 V2000
    3.8710   -1.8979   -5.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -3.1840   -4.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -3.2109   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.1083   -3.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.2741   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1392   -2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    0.0499   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.1014   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.0451   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    2.0736   -1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    3.1711   -0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2650    3.0466    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362    1.9006    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    2.0722    2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.2925    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.0062    2.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.2650    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -1.2663    3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4712    2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.8080    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -2.7783    2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.9418    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.8514    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.9133    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    0.1592    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    0.1457    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.9411   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -0.9563   -1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -2.0084   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -3.0415   -1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -2.0030   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.4229    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.5984    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    4.2534    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    5.4152    1.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2636    6.5933    2.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6115    7.0098    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    5.6751   -0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3587    6.8225   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    4.4567   -0.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402    4.6725   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -3.5645   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -4.6710   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -4.4822   -3.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -5.5777   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7418   -2.1059    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2833    1.0173    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    0.9736    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -1.8242   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -3.6773   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -2.8354   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    5.2402    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    6.2960    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    7.4494    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    7.5726    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    5.8380   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    7.5980   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    4.3537   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    5.5676   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -3.7180   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -5.6700   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -5.2462   -4.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
 14 16  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
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  5 42  1  0  0  0  0
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  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
 33 32  1  0  0  0  0
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 22 20  1  0  0  0  0
 44 45  1  0  0  0  0
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  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
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 11 40  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 24  1  0  0  0  0
 27 28  1  0  0  0  0
 43 44  1  0  0  0  0
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 40 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 33 13  2  0  0  0  0
 29 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
 35 36  1  0  0  0  0
 42 71  1  0  0  0  0
 43 72  1  0  0  0  0
  4 49  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 45 73  1  0  0  0  0
 12 53  1  6  0  0  0
 40 69  1  6  0  0  0
 41 70  1  0  0  0  0
 11 52  1  1  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 35 63  1  6  0  0  0
 37 66  1  0  0  0  0
 16 55  1  0  0  0  0
 22 57  1  0  0  0  0
 18 56  1  0  0  0  0
 15 54  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 31 62  1  0  0  0  0
 28 60  1  0  0  0  0
 38 67  1  1  0  0  0
 39 68  1  0  0  0  0
 30 61  1  0  0  0  0
  7 51  1  0  0  0  0
  6 50  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    3.8710   -1.8979   -5.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -3.1840   -4.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -3.2109   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.1083   -3.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.2741   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1392   -2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5561    3.1711   -0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2650    3.0466    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4929   -0.2650    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3115   -0.8514    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 13  2  0
 29 30  1  0
  8  9  2  0
  8  7  1  0
 13 14  1  0
  7  6  2  0
  6  5  1  0
 12 13  1  0
 35 36  1  0
 42 71  1  0
 43 72  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 45 73  1  0
 12 53  1  6
 40 69  1  6
 41 70  1  0
 11 52  1  1
 36 64  1  0
 36 65  1  0
 35 63  1  6
 37 66  1  0
 16 55  1  0
 22 57  1  0
 18 56  1  0
 15 54  1  0
 25 58  1  0
 26 59  1  0
 31 62  1  0
 28 60  1  0
 38 67  1  1
 39 68  1  0
 30 61  1  0
  7 51  1  0
  6 50  1  0
M  END


  Mrv1652306202100223D          

 73 77  0  0  0  0            999 V2000
    3.8710   -1.8979   -5.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -3.1840   -4.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -3.2109   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.1083   -3.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.2741   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1392   -2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    0.0499   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.1014   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.0451   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    2.0736   -1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    3.1711   -0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2650    3.0466    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362    1.9006    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    2.0722    2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.2925    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.0062    2.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.2650    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -1.2663    3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4712    2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.8080    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -2.7783    2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.9418    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.8514    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.9133    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    0.1592    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    0.1457    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.9411   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -0.9563   -1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -2.0084   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -3.0415   -1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -2.0030   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.4229    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.5984    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    4.2534    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    5.4152    1.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2636    6.5933    2.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6115    7.0098    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    5.6751   -0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3587    6.8225   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    4.4567   -0.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402    4.6725   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -3.5645   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -4.6710   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -4.4822   -3.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -5.5777   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -1.3231   -4.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.3519   -5.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.0445   -5.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -1.1113   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.3240   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    0.2695   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    3.2101   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.8792    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.9804    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    1.1720    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.1059    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -2.9359    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.0173    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    0.9736    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -1.8242   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -3.6773   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -2.8354   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    5.2402    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    6.2960    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    7.4494    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    7.5726    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    5.8380   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    7.5980   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    4.3537   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    5.5676   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -3.7180   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -5.6700   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -5.2462   -4.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
 14 16  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 19 33  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3  2  1  0  0  0  0
 44  3  2  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
 33 32  1  0  0  0  0
 32 23  1  0  0  0  0
 23 22  2  0  0  0  0
 22 20  1  0  0  0  0
 44 45  1  0  0  0  0
 20 21  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 11 40  1  0  0  0  0
 23 24  1  0  0  0  0
 35 34  1  0  0  0  0
 24 25  2  0  0  0  0
 34 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 40 41  1  0  0  0  0
 27 29  1  0  0  0  0
 11 10  1  0  0  0  0
 29 31  2  0  0  0  0
 31 24  1  0  0  0  0
 27 28  1  0  0  0  0
 43 44  1  0  0  0  0
 35 38  1  0  0  0  0
 40 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 33 13  2  0  0  0  0
 29 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
 35 36  1  0  0  0  0
 42 71  1  0  0  0  0
 43 72  1  0  0  0  0
  4 49  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 45 73  1  0  0  0  0
 12 53  1  6  0  0  0
 40 69  1  6  0  0  0
 41 70  1  0  0  0  0
 11 52  1  1  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 35 63  1  6  0  0  0
 37 66  1  0  0  0  0
 16 55  1  0  0  0  0
 22 57  1  0  0  0  0
 18 56  1  0  0  0  0
 15 54  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 31 62  1  0  0  0  0
 28 60  1  0  0  0  0
 38 67  1  1  0  0  0
 39 68  1  0  0  0  0
 30 61  1  0  0  0  0
  7 51  1  0  0  0  0
  6 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[H])C(=C2O1)[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-42-22-8-13(2-5-16(22)34)3-7-24(39)45-31-28(41)27(40)23(12-32)44-30(31)26-19(37)10-18(36)25-20(38)11-21(43-29(25)26)14-4-6-15(33)17(35)9-14/h2-11,23,27-28,30-37,40-41H,12H2,1H3/b7-3+/t23-,27-,28+,30+,31-/m1/s1

> <INCHI_KEY>
DLYIGTJKJDNXEZ-ZJFVSCAFSA-N

> <FORMULA>
C31H28O14

> <MOLECULAR_WEIGHT>
624.551

> <EXACT_MASS>
624.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.28329736857968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.218457037666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.991326567228744

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172297696285942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791932594591115

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
156.0249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    3.8710   -1.8979   -5.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -3.1840   -4.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -3.2109   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.1083   -3.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.2741   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1392   -2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    0.0499   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.1014   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.0451   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    2.0736   -1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    3.1711   -0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2650    3.0466    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362    1.9006    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    2.0722    2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.2925    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.0062    2.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929   -0.2650    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -1.2663    3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4712    2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1860   -2.7783    2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.9418    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.8514    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.9133    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    0.1592    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    0.1457    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.9411   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2279   -2.0084   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -3.0415   -1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -2.0030   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.4229    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.5984    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    4.2534    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    5.4152    1.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2636    6.5933    2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    7.0098    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    5.6751   -0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3587    6.8225   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    4.4567   -0.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402    4.6725   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -3.5645   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -4.6710   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -4.4822   -3.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -5.5777   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -1.3231   -4.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.3519   -5.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.0445   -5.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -1.1113   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.3240   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    0.2695   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    3.2101   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.8792    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.9804    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    1.1720    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.1059    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -2.9359    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.0173    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    0.9736    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -1.8242   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -3.6773   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -2.8354   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    5.2402    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    6.2960    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    7.4494    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    7.5726    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    5.8380   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    7.5980   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    4.3537   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    5.5676   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -3.7180   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -5.6700   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -5.2462   -4.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
 14 16  2  0
  8 10  1  0
 16 17  1  0
 17 19  2  0
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  5 42  1  0
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  3  2  1  0
 44  3  2  0
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 12 11  1  0
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 23 24  1  0
 35 34  1  0
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 43 44  1  0
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  8  9  2  0
  8  7  1  0
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 42 71  1  0
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  4 49  1  0
  1 46  1  0
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 30 61  1  0
  7 51  1  0
  6 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.871  -1.898  -5.286  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.358  -3.184  -4.952  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.241  -3.211  -4.158  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.482  -2.108  -3.764  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.376  -2.274  -2.913  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.429  -1.139  -2.441  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.099   0.050  -2.115  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.756   1.101  -1.530  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.967   1.045  -1.421  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.066   2.074  -1.070  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.556   3.171  -0.361  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.265   3.047   1.156  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.036   1.901   1.802  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.325   2.072   2.341  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.942   3.293   2.390  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.049   1.006   2.873  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.493  -0.265   2.890  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.251  -1.266   3.434  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.215  -0.471   2.368  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.607  -1.808   2.358  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.186  -2.778   2.835  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.716  -1.942   1.739  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.312  -0.851   1.238  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.630  -0.913   0.568  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.533   0.159   0.701  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.770   0.146   0.052  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.106  -0.941  -0.738  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.312  -0.956  -1.376  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.228  -2.008  -0.889  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.625  -3.042  -1.692  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.994  -2.003  -0.245  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.768   0.423   1.299  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.491   0.598   1.830  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.611   4.253   1.866  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.083   5.415   1.385  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.264   6.593   2.306  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.611   7.010   2.102  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.310   5.675  -0.073  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.359   6.822  -0.608  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.076   4.457  -0.914  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.340   4.673  -2.271  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.013  -3.564  -2.499  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.764  -4.671  -2.894  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.868  -4.482  -3.712  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.608  -5.578  -4.063  0.00  0.00           O+0
HETATM   46  H   UNK     0       4.118  -1.323  -4.387  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.171  -1.352  -5.927  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.796  -2.045  -5.852  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.735  -1.111  -4.109  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.493  -1.324  -2.304  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.157   0.270  -2.194  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.637   3.210  -0.552  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.807   2.879   1.321  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.254   3.980   2.276  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.044   1.172   3.278  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.742  -2.106   3.378  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.143  -2.936   1.721  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.283   1.017   1.322  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.464   0.974   0.163  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.339  -1.824  -1.828  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.890  -3.677  -1.773  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.312  -2.835  -0.389  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.163   5.240   1.473  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.157   6.296   3.355  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.389   7.449   2.108  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.858   7.573   2.858  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.390   5.838  -0.180  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.160   7.598  -0.319  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.168   4.354  -0.956  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.022   5.568  -2.501  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.851  -3.718  -1.855  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.488  -5.670  -2.568  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.273  -5.246  -4.698  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    2   44    4                                                  
CONECT    4    5    3   49                                                  
CONECT    5    4   42    6                                                  
CONECT    6    7    5   50                                                  
CONECT    7    8    6   51                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   40   10   52                                             
CONECT   12   11   34   13   53                                             
CONECT   13   33   14   12                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14   54                                                       
CONECT   16   14   17   55                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   56                                                       
CONECT   19   17   33   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20   57                                                  
CONECT   23   32   22   24                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   59                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27   60                                                       
CONECT   29   27   31   30                                                  
CONECT   30   29   61                                                       
CONECT   31   29   24   62                                                  
CONECT   32   33   23                                                       
CONECT   33   19   32   13                                                  
CONECT   34   35   12                                                       
CONECT   35   34   38   36   63                                             
CONECT   36   37   35   64   65                                             
CONECT   37   36   66                                                       
CONECT   38   35   40   39   67                                             
CONECT   39   38   68                                                       
CONECT   40   11   41   38   69                                             
CONECT   41   40   70                                                       
CONECT   42    5   43   71                                                  
CONECT   43   42   44   72                                                  
CONECT   44    3   45   43                                                  
CONECT   45   44   73                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   22                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   45                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
    3.8710   -1.8979   -5.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -3.1840   -4.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -3.2109   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -2.1083   -3.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -2.2741   -2.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1392   -2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    0.0499   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.1014   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.0451   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    2.0736   -1.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    3.1711   -0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2650    3.0466    1.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362    1.9006    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    2.0722    2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.2925    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4929   -0.2650    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -1.2663    3.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4712    2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.8080    2.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -2.7783    2.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.9418    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.8514    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.9133    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    0.1592    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    0.1457    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.9411   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -0.9563   -1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -2.0084   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247   -3.0415   -1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -2.0030   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    0.4229    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.5984    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    4.2534    1.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    5.4152    1.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2636    6.5933    2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    7.0098    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    5.6751   -0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3587    6.8225   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    4.4567   -0.9135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3402    4.6725   -2.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -3.5645   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -4.6710   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -4.4822   -3.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -5.5777   -4.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -1.3231   -4.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.3519   -5.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.0445   -5.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -1.1113   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.3240   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    0.2695   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    3.2101   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.8792    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0443    1.1720    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.1059    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -2.9359    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.0173    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    0.9736    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -1.8242   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -3.6773   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -2.8354   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    5.2402    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    6.2960    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    7.4494    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    7.5726    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    5.8380   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603    7.5980   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    4.3537   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    5.5676   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -3.7180   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -5.6700   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -5.2462   -4.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
 14 16  2  0
  8 10  1  0
 16 17  1  0
 17 19  2  0
 19 33  1  0
  5 42  1  0
 42 43  2  0
  3  2  1  0
 44  3  2  0
  2  1  1  0
 19 20  1  0
 33 32  1  0
 32 23  1  0
 23 22  2  0
 22 20  1  0
 44 45  1  0
 20 21  2  0
  3  4  1  0
 17 18  1  0
 12 11  1  0
 14 15  1  0
 11 40  1  0
 23 24  1  0
 35 34  1  0
 24 25  2  0
 34 12  1  0
 25 26  1  0
 26 27  2  0
 40 41  1  0
 27 29  1  0
 11 10  1  0
 29 31  2  0
 31 24  1  0
 27 28  1  0
 43 44  1  0
 35 38  1  0
 40 38  1  0
 36 37  1  0
 38 39  1  0
 33 13  2  0
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  8  9  2  0
  8  7  1  0
 13 14  1  0
  7  6  2  0
  6  5  1  0
 12 13  1  0
 35 36  1  0
 42 71  1  0
 43 72  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
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 25 58  1  0
 26 59  1  0
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 38 67  1  1
 39 68  1  0
 30 61  1  0
  7 51  1  0
  6 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈O₁₄

Average Mass

624.5510 Da

Monoisotopic Mass

624.14791 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[H])C(=C2O1)[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C31H28O14/c1-42-22-8-13(2-5-16(22)34)3-7-24(39)45-31-28(41)27(40)23(12-32)44-30(31)26-19(37)10-18(36)25-20(38)11-21(43-29(25)26)14-4-6-15(33)17(35)9-14/h2-11,23,27-28,30-37,40-41H,12H2,1H3/b7-3+/t23-,27-,28+,30+,31-/m1/s1

InChI Key

DLYIGTJKJDNXEZ-ZJFVSCAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Trollius ledebouri	JEOL database	Zou, J. -H., et al, Phytochemistry 66, 1121 (2005)

Chemical Taxonomy

Classification

Not classified

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	2.77	ALOGPS
logP	2.22	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.02 m³·mol⁻¹	ChemAxon
Polarizability	60.28 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

101740945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zou, J. -H., et al. (2005). Zou, J. -H., et al, Phytochemistry 66, 1121 (2005) . Phytochem..

Showing NP-Card for 2''-O-feruloylorientin (NP0031232)

MOL for NP0031232 (2''-O-feruloylorientin)

3D MOL for NP0031232 (2''-O-feruloylorientin)

3D SDF for NP0031232 (2''-O-feruloylorientin)

3D-SDF for NP0031232 (2''-O-feruloylorientin)

PDB for NP0031232 (2''-O-feruloylorientin)

3D PDB for NP0031232 (2''-O-feruloylorientin)

SMILES for NP0031232 (2''-O-feruloylorientin)

INCHI for NP0031232 (2''-O-feruloylorientin)

Structure for NP0031232 (2''-O-feruloylorientin)

3D Structure for NP0031232 (2''-O-feruloylorientin)