NP-MRD: Showing NP-Card for Viscoside (NP0077354)

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Record Information

Version

2.0

Created at

2022-04-28 22:30:53 UTC

Updated at

2022-04-28 22:30:53 UTC

NP-MRD ID

NP0077354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Viscoside

Description

(2R,3S,4S,5R,6S)-6-{[(3S,4S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-8a-({[(2S,3S,4R,5S,6S)-3-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Viscoside is found in Viscaria viscosa. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6S)-6-{[(3S,4S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-8a-({[(2S,3S,4R,5S,6S)-3-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200302D          

117129  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  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
    4.8395    0.4125    0.0000 C   0  0  1  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
    4.0145    0.4125    0.0000 C   0  0  2  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
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    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
    3.6020    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
    1.1270   -0.3020    0.0000 C   0  0  2  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
    2.3645   -1.0164    0.0000 C   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
   -0.1105    0.4125    0.0000 C   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
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  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
   -4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4454    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
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    4.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0370    4.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6870    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    0.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0170    0.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3005    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501    0.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7795    1.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 31 35  1  1  0  0  0
 30 36  1  1  0  0  0
 29 37  1  6  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  1  0  0  0
 54 55  1  0  0  0  0
 42 56  1  1  0  0  0
 41 57  1  6  0  0  0
 40 58  1  6  0  0  0
 11 59  1  1  0  0  0
  8 60  1  6  0  0  0
  5 61  1  1  0  0  0
  3 62  1  6  0  0  0
  3 63  1  1  0  0  0
 63 64  2  0  0  0  0
  2 65  1  6  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 66 71  1  0  0  0  0
 70 72  1  1  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 69 75  1  1  0  0  0
 76 75  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 76 81  1  0  0  0  0
 80 82  1  1  0  0  0
 82 83  1  0  0  0  0
 79 84  1  6  0  0  0
 78 85  1  1  0  0  0
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 68 87  1  6  0  0  0
 88 87  1  6  0  0  0
 88 89  1  0  0  0  0
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 99 98  1  6  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
 99104  1  0  0  0  0
104105  1  1  0  0  0
103106  1  6  0  0  0
102107  1  1  0  0  0
 67108  1  1  0  0  0
109108  1  6  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
109114  1  0  0  0  0
112115  1  6  0  0  0
111116  1  6  0  0  0
110117  1  6  0  0  0
M  END

     RDKit          3D

237249  0  0  0  0  0  0  0  0999 V2000
    6.7499    3.4567    2.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.5214    1.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5750    1.2240    2.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    0.6650    1.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8379    0.2899   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200302D          

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   12.2645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    0.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0170    0.6600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3005    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3501    0.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7795    1.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 16 25  1  1  0  0  0
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 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 31 35  1  1  0  0  0
 30 36  1  1  0  0  0
 29 37  1  6  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  1  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  1  0  0  0
 54 55  1  0  0  0  0
 42 56  1  1  0  0  0
 41 57  1  6  0  0  0
 40 58  1  6  0  0  0
 11 59  1  1  0  0  0
  8 60  1  6  0  0  0
  5 61  1  1  0  0  0
  3 62  1  6  0  0  0
  3 63  1  1  0  0  0
 63 64  2  0  0  0  0
  2 65  1  6  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 66 71  1  0  0  0  0
 70 72  1  1  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 69 75  1  1  0  0  0
 76 75  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 76 81  1  0  0  0  0
 80 82  1  1  0  0  0
 82 83  1  0  0  0  0
 79 84  1  6  0  0  0
 78 85  1  1  0  0  0
 77 86  1  6  0  0  0
 68 87  1  6  0  0  0
 88 87  1  6  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 88 93  1  0  0  0  0
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 94 95  1  0  0  0  0
 91 96  1  6  0  0  0
 90 97  1  1  0  0  0
 89 98  1  1  0  0  0
 99 98  1  6  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
 99104  1  0  0  0  0
104105  1  1  0  0  0
103106  1  6  0  0  0
102107  1  1  0  0  0
 67108  1  1  0  0  0
109108  1  6  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
109114  1  0  0  0  0
112115  1  6  0  0  0
111116  1  6  0  0  0
110117  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@H]([C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]7O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H]6O[C@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C76H120O41/c1-26-38(83)47(92)54(111-64-52(97)45(90)42(87)32(20-77)106-64)66(104-26)112-55-48(93)39(84)27(2)105-67(55)117-70(101)76-17-15-71(3,4)19-29(76)28-9-10-36-72(5)13-12-37(73(6,25-80)35(72)11-14-75(36,8)74(28,7)16-18-76)109-69-60(116-63-51(96)41(86)31(82)24-103-63)58(57(59(115-69)61(99)100)113-65-53(98)46(91)43(88)33(21-78)107-65)114-68-56(49(94)44(89)34(22-79)108-68)110-62-50(95)40(85)30(81)23-102-62/h9,25-27,29-60,62-69,77-79,81-98H,10-24H2,1-8H3,(H,99,100)/t26-,27+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-,60-,62-,63-,64-,65-,66+,67+,68+,69+,72-,73+,74-,75-,76-/m1/s1

> <INCHI_KEY>
ICIXHWDKZAIPKZ-WCALGHGUSA-N

> <FORMULA>
C76H120O41

> <MOLECULAR_WEIGHT>
1689.755

> <EXACT_MASS>
1688.730503284

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
237

> <JCHEM_AVERAGE_POLARIZABILITY>
169.80351096632978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-6-{[(3S,4S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-8a-({[(2S,3S,4R,5S,6S)-3-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-5.36124347766667

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.720597122685296

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2548054820288495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6837933423353375

> <JCHEM_POLAR_SURFACE_AREA>
643.9500000000004

> <JCHEM_REFRACTIVITY>
378.5955999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-6-{[(3S,4S,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-8a-({[(2S,3S,4R,5S,6S)-3-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <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  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.286  -1.897   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.596  -3.231   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.906  -1.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.906   3.437   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.906   6.105   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.446   3.437   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.216   4.771   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -7.906  -4.565   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.757  -2.826   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      13.493   7.636   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      15.964   7.438   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.734   8.772   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      15.964  10.106   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.424  10.106   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      13.654   8.772   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      14.424   7.438   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      11.344  10.106   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      13.654  11.439   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      16.734  11.439   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      18.736   8.310   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      20.584   4.771   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      18.274   6.105   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      18.274   8.772   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      19.044  10.106   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      21.816   3.899   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      22.894   3.437   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      19.660   2.104   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      20.892   1.232   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      22.432   1.232   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      23.664   2.104   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      22.314   0.621   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      21.187   1.722   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      20.122   2.566   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      21.991   2.730   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      19.205   3.635   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   65                                                  
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   61                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   60                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   59                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   15                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   30                                                            
CONECT   37   29   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   58                                                  
CONECT   41   40   42   57                                                  
CONECT   42   41   43   56                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47   55                                                       
CONECT   55   54                                                            
CONECT   56   42                                                            
CONECT   57   41                                                            
CONECT   58   40                                                            
CONECT   59   11                                                            
CONECT   60    8                                                            
CONECT   61    5                                                            
CONECT   62    3                                                            
CONECT   63    3   64                                                       
CONECT   64   63                                                            
CONECT   65    2   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68  108                                                  
CONECT   68   67   69   87                                                  
CONECT   69   68   70   75                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   69   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78   86                                                  
CONECT   78   77   79   85                                                  
CONECT   79   78   80   84                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80   83                                                       
CONECT   83   82                                                            
CONECT   84   79                                                            
CONECT   85   78                                                            
CONECT   86   77                                                            
CONECT   87   68   88                                                       
CONECT   88   87   89   93                                                  
CONECT   89   88   90   98                                                  
CONECT   90   89   91   97                                                  
CONECT   91   90   92   96                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92   88                                                       
CONECT   94   92   95                                                       
CONECT   95   94                                                            
CONECT   96   91                                                            
CONECT   97   90                                                            
CONECT   98   89   99                                                       
CONECT   99   98  100  104                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103  107                                                  
CONECT  103  102  104  106                                                  
CONECT  104  103   99  105                                                  
CONECT  105  104                                                            
CONECT  106  103                                                            
CONECT  107  102                                                            
CONECT  108   67  109                                                       
CONECT  109  108  110  114                                                  
CONECT  110  109  111  117                                                  
CONECT  111  110  112  116                                                  
CONECT  112  111  113  115                                                  
CONECT  113  112  114                                                       
CONECT  114  113  109                                                       
CONECT  115  112                                                            
CONECT  116  111                                                            
CONECT  117  110                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  258    0
END

View in JSmol

Synonyms

Value

Source

(2R,3S,4S,5R,6S)-6-{[(3S,4S,4as,6ar,6BS,8ar,12ar,14ar,14BS)-8a-({[(2S,3S,4R,5S,6S)-3-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate

Generator

Chemical Formula

C₇₆H₁₂₀O₄₁

Average Mass

1689.7550 Da

Monoisotopic Mass

1688.73050 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@H]([C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]7O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H]6O[C@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C76H120O41/c1-26-38(83)47(92)54(111-64-52(97)45(90)42(87)32(20-77)106-64)66(104-26)112-55-48(93)39(84)27(2)105-67(55)117-70(101)76-17-15-71(3,4)19-29(76)28-9-10-36-72(5)13-12-37(73(6,25-80)35(72)11-14-75(36,8)74(28,7)16-18-76)109-69-60(116-63-51(96)41(86)31(82)24-103-63)58(57(59(115-69)61(99)100)113-65-53(98)46(91)43(88)33(21-78)107-65)114-68-56(49(94)44(89)34(22-79)108-68)110-62-50(95)40(85)30(81)23-102-62/h9,25-27,29-60,62-69,77-79,81-98H,10-24H2,1-8H3,(H,99,100)/t26-,27+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-,60-,62-,63-,64-,65-,66+,67+,68+,69+,72-,73+,74-,75-,76-/m1/s1

InChI Key

ICIXHWDKZAIPKZ-WCALGHGUSA-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
Viscaria viscosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.09	ALOGPS
logP	-5.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	40	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	643.95 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	378.6 m³·mol⁻¹	ChemAxon
Polarizability	169.8 Å³	ChemAxon
Number of Rings	13	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

162822069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Viscoside (NP0077354)

MOL for NP0077354 (Viscoside)

3D MOL for NP0077354 (Viscoside)

3D SDF for NP0077354 (Viscoside)

3D-SDF for NP0077354 (Viscoside)

PDB for NP0077354 (Viscoside)

3D PDB for NP0077354 (Viscoside)

SMILES for NP0077354 (Viscoside)

INCHI for NP0077354 (Viscoside)

Structure for NP0077354 (Viscoside)

3D Structure for NP0077354 (Viscoside)