NP-MRD: Showing NP-Card for luzonoside B (NP0027552)

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Record Information

Version

2.0

Created at

2021-06-19 19:40:58 UTC

Updated at

2021-06-29 23:53:44 UTC

NP-MRD ID

NP0027552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

luzonoside B

Provided By

JEOL Database JEOL Logo

Description

luzonoside B is found in Viburnum luzonicum. luzonoside B was first documented in 2004 (Fukuyama, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121403D          

 84 87  0  0  0  0            999 V2000
   -5.8093    3.0977    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    2.0819    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0731    0.7106    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    2.0326   -1.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7424    1.7602   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.5240   -2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.5604   -1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.1135   -2.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0726   -1.3230   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -1.9008   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.3436   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.0153    1.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918   -2.4122    1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -2.8934    2.6333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1659   -4.0528    2.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -4.5692    4.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9102   -5.7411    4.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4355   -3.8253    4.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4134   -0.0114   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6092    0.7784   -1.5922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7652    2.1160   -1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.3347   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.4959   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    3.7297   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    4.7618    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    4.7671   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7977    0.7072   -1.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7468   -5.8266    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3391   -3.0659    4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6841   -1.6924    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.6467    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.1769   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    0.0996    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4169   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    3.8978    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.7149    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    4.2615    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2367    4.5109   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9950    1.7561   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 44 25  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
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  8  7  1  0  0  0  0
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 34 35  2  0  0  0  0
  7  5  1  0  0  0  0
 17 18  1  0  0  0  0
  5  6  2  0  0  0  0
 38 39  1  0  0  0  0
  5  4  1  0  0  0  0
 39 33  2  0  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
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   -4.8473    2.0819    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0731    0.7106    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    2.0326   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2342    0.5604   -1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.1135   -2.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6841   -1.6924    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.6467    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.1769   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    0.0996    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4169   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    3.8978    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.7149    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    4.2615    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    4.3079    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    4.5109   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    5.3192   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    5.3075   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.4529   -3.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    2.7766   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.6766   -4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    2.3220   -5.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    1.7561   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 44 25  1  0
 35 36  1  0
 36 38  2  0
 14 23  1  0
 23 21  1  0
 25 26  1  0
 26 27  1  0
 27 40  1  0
 40 44  1  0
 21 19  1  0
 27 28  1  0
 19 16  1  0
 40 41  1  6
 16 15  1  0
 40 42  1  0
 15 14  1  0
 44 84  1  1
 25 69  1  1
 19 20  1  0
  8  7  1  0
 21 22  1  0
 28 29  1  0
 23 24  1  0
 29 30  2  0
 29 31  1  0
 34 35  2  0
  7  5  1  0
 17 18  1  0
  5  6  2  0
 38 39  1  0
  5  4  1  0
 39 33  2  0
  4  2  1  0
 33 34  1  0
  2  1  1  0
 36 37  1  0
  2  3  1  0
 25 11  1  0
 11 12  1  0
 12 13  1  0
 44  8  1  0
 42 43  1  0
  8  9  1  0
 31 32  2  0
 32 33  1  0
 16 17  1  0
 14 13  1  0
 34 75  1  0
 35 76  1  0
 38 78  1  0
 39 79  1  0
 37 77  1  0
 14 58  1  1
 19 63  1  6
 20 64  1  0
 21 65  1  1
 22 66  1  0
 23 67  1  6
 24 68  1  0
 17 60  1  0
 17 61  1  0
 16 59  1  1
 18 62  1  0
  8 54  1  6
 10 55  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  6
 41 80  1  0
 42 81  1  0
 42 82  1  0
 31 73  1  0
  4 52  1  0
  4 53  1  0
  2 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 12 56  1  0
 12 57  1  0
 43 83  1  0
 32 74  1  0
M  END


  Mrv1652306192121403D          

 84 87  0  0  0  0            999 V2000
   -5.8093    3.0977    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    2.0819    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0731    0.7106    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    2.0326   -1.3265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7424    1.7602   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.5240   -2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.5604   -1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.1135   -2.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0726   -1.3230   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -1.9008   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.3436   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.0153    1.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918   -2.4122    1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -2.8934    2.6333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1659   -4.0528    2.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -4.5692    4.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9102   -5.7411    4.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8984   -6.1625    5.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -5.0103    4.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7627   -5.5025    5.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -3.8253    4.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996   -4.2701    4.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -3.2263    2.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9409   -2.0592    2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.0114   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1239   -0.1502   -0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6092    0.7784   -1.5922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7652    2.1160   -1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.3347   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.4959   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    3.7297   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    4.7618    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    4.7671   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    4.4908    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    4.5166    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    4.7979   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    4.7690   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    5.0846   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    5.0778   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    0.6742   -2.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5917   -0.5800   -3.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    1.7752   -3.6936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6906    1.6210   -4.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.7072   -1.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6268    4.1011    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    3.1450    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8523    2.8342    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    2.3996    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451    0.7683    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.3401    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -0.0317    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    2.9999   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    1.2861   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.4247   -3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -2.8911   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -2.8958    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.3124    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -2.0905    3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -3.7901    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -5.4496    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -6.5959    3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -6.2012    6.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -5.8266    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -5.5579    5.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -3.0659    4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -3.5322    3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -3.9326    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -1.6924    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.6467    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.1769   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    0.0996    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4169   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    3.8978    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.7149    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    4.2615    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    4.3079    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    4.5109   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    5.3192   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    5.3075   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.4529   -3.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    2.7766   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.6766   -4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    2.3220   -5.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    1.7561   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 44 25  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 14 23  1  0  0  0  0
 23 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 40  1  0  0  0  0
 40 44  1  0  0  0  0
 21 19  1  0  0  0  0
 27 28  1  0  0  0  0
 19 16  1  0  0  0  0
 40 41  1  6  0  0  0
 16 15  1  0  0  0  0
 40 42  1  0  0  0  0
 15 14  1  0  0  0  0
 44 84  1  1  0  0  0
 25 69  1  1  0  0  0
 19 20  1  0  0  0  0
  8  7  1  0  0  0  0
 21 22  1  0  0  0  0
 28 29  1  0  0  0  0
 23 24  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 34 35  2  0  0  0  0
  7  5  1  0  0  0  0
 17 18  1  0  0  0  0
  5  6  2  0  0  0  0
 38 39  1  0  0  0  0
  5  4  1  0  0  0  0
 39 33  2  0  0  0  0
  4  2  1  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
  2  3  1  0  0  0  0
 25 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 44  8  1  0  0  0  0
 42 43  1  0  0  0  0
  8  9  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 16 17  1  0  0  0  0
 14 13  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 37 77  1  0  0  0  0
 14 58  1  1  0  0  0
 19 63  1  6  0  0  0
 20 64  1  0  0  0  0
 21 65  1  1  0  0  0
 22 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 16 59  1  1  0  0  0
 18 62  1  0  0  0  0
  8 54  1  6  0  0  0
 10 55  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  6  0  0  0
 41 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 31 73  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  2 48  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 43 83  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5-/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
VUZLGISBPIEZOX-CVCWBMJBSA-N

> <FORMULA>
C30H40O14

> <MOLECULAR_WEIGHT>
624.636

> <EXACT_MASS>
624.241805968

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.74458798591352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.03039277500000316

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.083993943775905

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397702205224105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523452752

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
149.9504

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -5.8093    3.0977    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473    2.0819    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0731    0.7106    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    2.0326   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    1.7602   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.5240   -2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.5604   -1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.1135   -2.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0726   -1.3230   -2.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -1.9008   -1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -1.3436   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4134   -0.0114   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7652    2.1160   -1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8113    1.4959   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    3.7297   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    4.7618    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    4.7671   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    4.4908    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    4.5166    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    4.7979   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    4.7690   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    5.0846   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    5.0778   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    0.6742   -2.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5917   -0.5800   -3.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    1.7752   -3.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    1.6210   -4.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.7072   -1.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6268    4.1011    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    3.1450    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8523    2.8342    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    2.3996    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451    0.7683    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844    0.3401    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -0.0317    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    2.9999   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    1.2861   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.4247   -3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -2.8911   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -2.8958    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.3124    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -2.0905    3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -3.7901    4.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -5.4496    4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -6.5959    3.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -6.2012    6.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -5.8266    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -5.5579    5.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -3.0659    4.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -3.5322    3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -3.9326    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -1.6924    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.6467    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.1769   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    0.0996    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.4169   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    3.8978    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.7149    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    4.2615    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    4.3079    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    4.5109   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    5.3192   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    5.3075   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.4529   -3.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    2.7766   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457    1.6766   -4.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    2.3220   -5.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    1.7561   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 44 25  1  0
 35 36  1  0
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 23 21  1  0
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 21 19  1  0
 27 28  1  0
 19 16  1  0
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 16 15  1  0
 40 42  1  0
 15 14  1  0
 44 84  1  1
 25 69  1  1
 19 20  1  0
  8  7  1  0
 21 22  1  0
 28 29  1  0
 23 24  1  0
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 29 31  1  0
 34 35  2  0
  7  5  1  0
 17 18  1  0
  5  6  2  0
 38 39  1  0
  5  4  1  0
 39 33  2  0
  4  2  1  0
 33 34  1  0
  2  1  1  0
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 25 11  1  0
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  8  9  1  0
 31 32  2  0
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 16 59  1  1
 18 62  1  0
  8 54  1  6
 10 55  1  0
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 42 82  1  0
 31 73  1  0
  4 52  1  0
  4 53  1  0
  2 48  1  6
  1 45  1  0
  1 46  1  0
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 12 56  1  0
 12 57  1  0
 43 83  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.809   3.098   0.819  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.847   2.082   0.199  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.073   0.711   0.842  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.032   2.033  -1.327  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.742   1.760  -2.068  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.255   2.524  -2.894  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.234   0.560  -1.711  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.052   0.114  -2.409  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.073  -1.323  -2.431  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.806  -1.901  -1.221  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.093  -1.344  -0.232  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.960  -2.015   1.110  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.392  -2.412   1.307  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.623  -2.893   2.633  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.166  -4.053   2.899  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.050  -4.569   4.219  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.910  -5.741   4.464  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.898  -6.162   5.824  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.514  -5.010   4.385  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.763  -5.503   5.707  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.436  -3.825   4.098  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.800  -4.270   4.156  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.125  -3.226   2.728  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.941  -2.059   2.547  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.413  -0.011  -0.439  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.124  -0.150  -0.478  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.609   0.778  -1.592  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.765   2.116  -1.084  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.941   2.335  -0.448  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.811   1.496  -0.251  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.136   3.730  -0.002  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.283   4.762   0.076  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.866   4.767  -0.269  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.095   4.491   0.710  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.451   4.517   0.384  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.834   4.798  -0.921  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.163   4.769  -1.223  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.892   5.085  -1.903  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.463   5.078  -1.572  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.472   0.674  -2.627  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.592  -0.580  -3.315  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.502   1.775  -3.694  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.691   1.621  -4.476  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.798   0.707  -1.757  0.00  0.00           C+0
HETATM   45  H   UNK     0      -5.627   4.101   0.420  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.679   3.145   1.906  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.852   2.834   0.613  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.825   2.400   0.436  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.945   0.768   1.929  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.084   0.340   0.643  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.362  -0.032   0.470  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.397   3.000  -1.695  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.776   1.286  -1.629  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.126   0.425  -3.457  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.243  -2.891  -1.173  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.610  -2.896   1.169  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.268  -1.312   1.893  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.369  -2.091   3.338  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.184  -3.790   4.958  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.935  -5.450   4.209  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.658  -6.596   3.827  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.042  -6.201   6.102  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.747  -5.827   3.689  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.740  -5.558   5.773  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.339  -3.066   4.884  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.324  -3.532   3.782  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.413  -3.933   1.939  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.684  -1.692   1.677  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.698   0.647   0.393  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.421  -1.177  -0.725  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.553   0.100   0.498  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.553   0.417  -2.020  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.158   3.898   0.330  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.651   5.715   0.453  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.204   4.261   1.730  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.201   4.308   1.140  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.237   4.511  -2.163  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.198   5.319  -2.918  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.202   5.308  -2.337  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.314  -0.453  -3.965  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.493   2.777  -3.262  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.346   1.677  -4.379  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.674   2.322  -5.152  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.995   1.756  -1.497  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   52   53                                             
CONECT    5    7    6    4                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   44    9   54                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   55                                                  
CONECT   11   10   25   12                                                  
CONECT   12   11   13   56   57                                             
CONECT   13   12   14                                                       
CONECT   14   23   15   13   58                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   59                                             
CONECT   17   18   16   60   61                                             
CONECT   18   17   62                                                       
CONECT   19   21   16   20   63                                             
CONECT   20   19   64                                                       
CONECT   21   23   19   22   65                                             
CONECT   22   21   66                                                       
CONECT   23   14   21   24   67                                             
CONECT   24   23   68                                                       
CONECT   25   44   26   69   11                                             
CONECT   26   25   27   70   71                                             
CONECT   27   26   40   28   72                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   73                                                  
CONECT   32   31   33   74                                                  
CONECT   33   39   34   32                                                  
CONECT   34   35   33   75                                                  
CONECT   35   36   34   76                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   77                                                       
CONECT   38   36   39   78                                                  
CONECT   39   38   33   79                                                  
CONECT   40   27   44   41   42                                             
CONECT   41   40   80                                                       
CONECT   42   40   43   81   82                                             
CONECT   43   42   83                                                       
CONECT   44   25   40   84    8                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₄

Average Mass

624.6360 Da

Monoisotopic Mass

624.24181 Da

IUPAC Name

(1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5-/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1

InChI Key

VUZLGISBPIEZOX-CVCWBMJBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Viburnum luzonicum	JEOL database	Fukuyama, Y., et al, J. Nat. Prod. 67, 1833 (2004)

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	0.4	ALOGPS
logP	-0.03	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	149.95 m³·mol⁻¹	ChemAxon
Polarizability	61.74 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Fukuyama, Y., et al. (2004). Fukuyama, Y., et al, J. Nat. Prod. 67, 1833 (2004). J. Nat. Prod..

Showing NP-Card for luzonoside B (NP0027552)

MOL for NP0027552 (luzonoside B)

3D MOL for NP0027552 (luzonoside B)

3D SDF for NP0027552 (luzonoside B)

3D-SDF for NP0027552 (luzonoside B)

PDB for NP0027552 (luzonoside B)

3D PDB for NP0027552 (luzonoside B)

SMILES for NP0027552 (luzonoside B)

INCHI for NP0027552 (luzonoside B)

Structure for NP0027552 (luzonoside B)

3D Structure for NP0027552 (luzonoside B)