NP-MRD: Showing NP-Card for Meliosmoside D (NP0084206)

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Record Information

Version

2.0

Created at

2022-04-29 05:00:22 UTC

Updated at

2022-04-29 05:00:22 UTC

NP-MRD ID

NP0084206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Meliosmoside D

Description

Meliosmoside D is found in Meliosma henryi. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207002D          

 84 93  0  0  1  0            999 V2000
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7539   -4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3670   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0815   -4.7675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4170   -5.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8661   -4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0376   -3.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100   -3.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4620   -3.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6145   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
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 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 10 41  2  0  0  0  0
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  2 50  1  0  0  0  0
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M  END

     RDKit          3D

169178  0  0  0  0  0  0  0  0999 V2000
    2.4529    4.9693    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    3.7286   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    3.5192   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    2.3052   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    1.1154   -1.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3399    0.7449   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -0.4626   -1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    1.6452   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465    1.2880   -1.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4437    1.6740   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403    1.2320   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5736    1.7150    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    1.1944    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761    1.5420    1.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7205    2.3935    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2392    0.5690    0.7128 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8686   -2.9714    1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9302    0.5098    2.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5354   -0.5903    2.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0095    0.2137    3.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269    1.7293   -1.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6270    0.6924   -2.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8045    0.6810    2.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9089    0.1114    1.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6664   -0.7850    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1708   -0.5457    0.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9767   -1.6172   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4172   -1.5570   -1.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.8107   -1.4289   -1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2632   -0.8977   -2.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.7334   -1.2274   -2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1808   -0.6944   -3.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207002D          

 84 93  0  0  1  0            999 V2000
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    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  6  0  0  0
 25 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  1  0  0  0
 19 40  1  0  0  0  0
 12 40  1  0  0  0  0
 10 41  2  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 47  1  6  0  0  0
  4 48  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  1  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  1  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  6  0  0  0
 68 67  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  1  0  0  0
 71 72  1  0  0  0  0
 70 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  0  0  0  0
 75 76  1  1  0  0  0
 75 77  1  0  0  0  0
 68 77  1  0  0  0  0
 77 78  1  6  0  0  0
 66 79  1  0  0  0  0
 61 79  1  0  0  0  0
 79 80  1  1  0  0  0
 59 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 54 83  1  0  0  0  0
  2 83  1  0  0  0  0
 83 84  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0084206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H88O25/c1-24-9-14-55(50(70)81-48-41(67)38(64)35(61)29(77-48)20-73-45-39(65)36(62)30(21-74-45)78-49-44(69)56(71,22-58)23-75-49)16-15-53(5)25(26(55)17-24)7-8-32-52(4)12-11-33(51(2,3)31(52)10-13-54(32,53)6)79-46-42(68)43(27(59)19-72-46)80-47-40(66)37(63)34(60)28(18-57)76-47/h7,26-49,57-69,71H,1,8-23H2,2-6H3/t26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48-,49-,52-,53+,54+,55-,56+/m0/s1

> <INCHI_KEY>
WIGWRIXTSPMWOV-NLWNNSMFSA-N

> <FORMULA>
C56H88O25

> <MOLECULAR_WEIGHT>
1161.295

> <EXACT_MASS>
1160.561468334

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
121.72158811578703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.6492637039999989

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.904301839451941

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48335040233784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679025732358741

> <JCHEM_POLAR_SURFACE_AREA>
392.5900000000001

> <JCHEM_REFRACTIVITY>
273.3432000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.574  -1.897   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.884  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.574  -4.565   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.884  -5.898   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.114  -7.232   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.194  -7.232   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.194  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.734  -4.565   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.504  -5.898   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.814  -4.565   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.124  -5.898   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.664  -5.898   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.434  -7.232   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.807  -8.639   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      24.952  -9.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.285  -8.899   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.912 -10.306   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      27.750  -8.424   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      28.070  -6.917   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      25.965  -7.393   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      26.996  -6.249   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.354  -7.232   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.124  -8.566   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.814  -7.232   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.044  -8.566   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.424  -3.231   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       8.264   2.104   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.023  -2.095   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.056   2.104   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.746   6.105   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.564   4.771   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.874   8.772   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       0.564   7.438   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50   83                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   42                                             
CONECT    8    7    9                                                       
CONECT    9    8   45                                                       
CONECT   10    7   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   34                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   30   27   35                                                  
CONECT   35   34                                                            
CONECT   36   25   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   22   39                                                  
CONECT   39   38                                                            
CONECT   40   19   12                                                       
CONECT   41   10                                                            
CONECT   42    7   43   44   48                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    9   46                                                  
CONECT   46   45                                                            
CONECT   47    4                                                            
CONECT   48    4   42   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    2                                                       
CONECT   51    3                                                            
CONECT   52    3   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   83                                             
CONECT   55   54                                                            
CONECT   56   54   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60   81                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   79                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   79                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   77                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   73                                                  
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   70   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   68   78                                                  
CONECT   78   77                                                            
CONECT   79   66   61   80                                                  
CONECT   80   79                                                            
CONECT   81   59   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   54    2   84                                             
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Value

Source

(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4as,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Generator

Chemical Formula

C₅₆H₈₈O₂₅

Average Mass

1161.2950 Da

Monoisotopic Mass

1160.56147 Da

IUPAC Name

(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-6-({[(2S,3R,4R,5S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C56H88O25/c1-24-9-14-55(50(70)81-48-41(67)38(64)35(61)29(77-48)20-73-45-39(65)36(62)30(21-74-45)78-49-44(69)56(71,22-58)23-75-49)16-15-53(5)25(26(55)17-24)7-8-32-52(4)12-11-33(51(2,3)31(52)10-13-54(32,53)6)79-46-42(68)43(27(59)19-72-46)80-47-40(66)37(63)34(60)28(18-57)76-47/h7,26-49,57-69,71H,1,8-23H2,2-6H3/t26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48-,49-,52-,53+,54+,55-,56+/m0/s1

InChI Key

WIGWRIXTSPMWOV-NLWNNSMFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Meliosma henryi	Plant	KNApSAcK

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	0.11	ALOGPS
logP	-1.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	392.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	273.34 m³·mol⁻¹	ChemAxon
Polarizability	121.72 Å³	ChemAxon
Number of Rings	10	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

C00053473

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

163183885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Meliosmoside D (NP0084206)

MOL for NP0084206 (Meliosmoside D)

3D MOL for NP0084206 (Meliosmoside D)

3D SDF for NP0084206 (Meliosmoside D)

3D-SDF for NP0084206 (Meliosmoside D)

PDB for NP0084206 (Meliosmoside D)

3D PDB for NP0084206 (Meliosmoside D)

SMILES for NP0084206 (Meliosmoside D)

INCHI for NP0084206 (Meliosmoside D)

Structure for NP0084206 (Meliosmoside D)

3D Structure for NP0084206 (Meliosmoside D)