NP-MRD: Showing NP-Card for Saponarioside B (NP0336182)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 05:06:21 UTC

Updated at

2024-09-11 05:06:21 UTC

NP-MRD ID

NP0336182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saponarioside B

Description

Saponarioside B was first documented in 2024 (PMID: 39043959). Based on a literature review very few articles have been published on Saponarioside B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307382D          

118130  0  0  0  0            999 V2000
    9.2193    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2136   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    8.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2136   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    5.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -4.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    3.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -2.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    9.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    6.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772    8.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -4.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772    6.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -4.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    7.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    4.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    5.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  1  0  0  0  0
 26  1  1  0  0  0  0
 27  2  1  0  0  0  0
 28  3  1  0  0  0  0
 29  4  1  0  0  0  0
 30 11  2  0  0  0  0
 31 19  1  0  0  0  0
 31 30  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 21  1  0  0  0  0
 36 13  1  0  0  0  0
 37 12  1  0  0  0  0
 38 20  1  0  0  0  0
 39 14  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 35  1  0  0  0  0
 43 42  1  0  0  0  0
 46 40  1  0  0  0  0
 47 41  1  0  0  0  0
 48 43  1  0  0  0  0
 49 44  1  0  0  0  0
 50 45  1  0  0  0  0
 54 26  1  0  0  0  0
 54 44  1  0  0  0  0
 55 27  1  0  0  0  0
 55 45  1  0  0  0  0
 56 28  1  0  0  0  0
 56 51  1  0  0  0  0
 57 34  1  0  0  0  0
 57 53  1  0  0  0  0
 58 52  1  0  0  0  0
 59 52  1  0  0  0  0
 60 51  1  0  0  0  0
 61 58  1  0  0  0  0
 62 59  1  0  0  0  0
 63 46  1  0  0  0  0
 64 47  1  0  0  0  0
 65 53  1  0  0  0  0
 66 49  1  0  0  0  0
 67 50  1  0  0  0  0
 68 48  1  0  0  0  0
 69 60  1  0  0  0  0
 70 61  1  0  0  0  0
 72  5  1  0  0  0  0
 72  6  1  0  0  0  0
 72 17  1  0  0  0  0
 72 19  1  0  0  0  0
 73  7  1  0  0  0  0
 73 15  1  0  0  0  0
 73 36  1  0  0  0  0
 73 37  1  0  0  0  0
 74  8  1  0  0  0  0
 74 25  1  0  0  0  0
 74 36  1  0  0  0  0
 74 39  1  0  0  0  0
 75  9  1  0  0  0  0
 75 16  1  0  0  0  0
 75 37  1  0  0  0  0
 76 10  1  0  0  0  0
 76 20  1  0  0  0  0
 76 30  1  0  0  0  0
 76 75  1  0  0  0  0
 77 18  1  0  0  0  0
 77 31  1  0  0  0  0
 77 38  1  0  0  0  0
 77 71  1  0  0  0  0
 78 21  1  0  0  0  0
 79 25  2  0  0  0  0
 80 29  2  0  0  0  0
 81 32  1  0  0  0  0
 82 33  1  0  0  0  0
 83 34  1  0  0  0  0
 84 38  1  0  0  0  0
 85 40  1  0  0  0  0
 86 41  1  0  0  0  0
 87 42  1  0  0  0  0
 88 43  1  0  0  0  0
 89 44  1  0  0  0  0
 90 45  1  0  0  0  0
 91 46  1  0  0  0  0
 92 47  1  0  0  0  0
 93 48  1  0  0  0  0
 94 49  1  0  0  0  0
 95 50  1  0  0  0  0
 96 51  1  0  0  0  0
 97 52  1  0  0  0  0
 98 53  1  0  0  0  0
 99 62  2  0  0  0  0
100 62  1  0  0  0  0
101 71  2  0  0  0  0
102 22  1  0  0  0  0
102 63  1  0  0  0  0
103 23  1  0  0  0  0
103 64  1  0  0  0  0
104 24  1  0  0  0  0
104 65  1  0  0  0  0
105 26  1  0  0  0  0
105 66  1  0  0  0  0
106 27  1  0  0  0  0
106 67  1  0  0  0  0
107 28  1  0  0  0  0
107 69  1  0  0  0  0
108 29  1  0  0  0  0
108 54  1  0  0  0  0
109 35  1  0  0  0  0
109 68  1  0  0  0  0
110 39  1  0  0  0  0
110 70  1  0  0  0  0
111 55  1  0  0  0  0
111 65  1  0  0  0  0
112 56  1  0  0  0  0
112 66  1  0  0  0  0
113 57  1  0  0  0  0
113 63  1  0  0  0  0
114 58  1  0  0  0  0
114 64  1  0  0  0  0
115 59  1  0  0  0  0
115 70  1  0  0  0  0
116 60  1  0  0  0  0
116 67  1  0  0  0  0
117 61  1  0  0  0  0
117 68  1  0  0  0  0
118 69  1  0  0  0  0
118 71  1  0  0  0  0
M  END


  Mrv2104 05262307382D          

118130  0  0  0  0            999 V2000
    9.2193    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2136   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    8.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2136   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    5.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -4.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    3.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -2.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3627   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    9.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    6.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772    8.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -4.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772    6.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -4.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338    7.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    4.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -0.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482    5.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -0.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  1  0  0  0  0
 26  1  1  0  0  0  0
 27  2  1  0  0  0  0
 28  3  1  0  0  0  0
 29  4  1  0  0  0  0
 30 11  2  0  0  0  0
 31 19  1  0  0  0  0
 31 30  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 21  1  0  0  0  0
 36 13  1  0  0  0  0
 37 12  1  0  0  0  0
 38 20  1  0  0  0  0
 39 14  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 35  1  0  0  0  0
 43 42  1  0  0  0  0
 46 40  1  0  0  0  0
 47 41  1  0  0  0  0
 48 43  1  0  0  0  0
 49 44  1  0  0  0  0
 50 45  1  0  0  0  0
 54 26  1  0  0  0  0
 54 44  1  0  0  0  0
 55 27  1  0  0  0  0
 55 45  1  0  0  0  0
 56 28  1  0  0  0  0
 56 51  1  0  0  0  0
 57 34  1  0  0  0  0
 57 53  1  0  0  0  0
 58 52  1  0  0  0  0
 59 52  1  0  0  0  0
 60 51  1  0  0  0  0
 61 58  1  0  0  0  0
 62 59  1  0  0  0  0
 63 46  1  0  0  0  0
 64 47  1  0  0  0  0
 65 53  1  0  0  0  0
 66 49  1  0  0  0  0
 67 50  1  0  0  0  0
 68 48  1  0  0  0  0
 69 60  1  0  0  0  0
 70 61  1  0  0  0  0
 72  5  1  0  0  0  0
 72  6  1  0  0  0  0
 72 17  1  0  0  0  0
 72 19  1  0  0  0  0
 73  7  1  0  0  0  0
 73 15  1  0  0  0  0
 73 36  1  0  0  0  0
 73 37  1  0  0  0  0
 74  8  1  0  0  0  0
 74 25  1  0  0  0  0
 74 36  1  0  0  0  0
 74 39  1  0  0  0  0
 75  9  1  0  0  0  0
 75 16  1  0  0  0  0
 75 37  1  0  0  0  0
 76 10  1  0  0  0  0
 76 20  1  0  0  0  0
 76 30  1  0  0  0  0
 76 75  1  0  0  0  0
 77 18  1  0  0  0  0
 77 31  1  0  0  0  0
 77 38  1  0  0  0  0
 77 71  1  0  0  0  0
 78 21  1  0  0  0  0
 79 25  2  0  0  0  0
 80 29  2  0  0  0  0
 81 32  1  0  0  0  0
 82 33  1  0  0  0  0
 83 34  1  0  0  0  0
 84 38  1  0  0  0  0
 85 40  1  0  0  0  0
 86 41  1  0  0  0  0
 87 42  1  0  0  0  0
 88 43  1  0  0  0  0
 89 44  1  0  0  0  0
 90 45  1  0  0  0  0
 91 46  1  0  0  0  0
 92 47  1  0  0  0  0
 93 48  1  0  0  0  0
 94 49  1  0  0  0  0
 95 50  1  0  0  0  0
 96 51  1  0  0  0  0
 97 52  1  0  0  0  0
 98 53  1  0  0  0  0
 99 62  2  0  0  0  0
100 62  1  0  0  0  0
101 71  2  0  0  0  0
102 22  1  0  0  0  0
102 63  1  0  0  0  0
103 23  1  0  0  0  0
103 64  1  0  0  0  0
104 24  1  0  0  0  0
104 65  1  0  0  0  0
105 26  1  0  0  0  0
105 66  1  0  0  0  0
106 27  1  0  0  0  0
106 67  1  0  0  0  0
107 28  1  0  0  0  0
107 69  1  0  0  0  0
108 29  1  0  0  0  0
108 54  1  0  0  0  0
109 35  1  0  0  0  0
109 68  1  0  0  0  0
110 39  1  0  0  0  0
110 70  1  0  0  0  0
111 55  1  0  0  0  0
111 65  1  0  0  0  0
112 56  1  0  0  0  0
112 66  1  0  0  0  0
113 57  1  0  0  0  0
113 63  1  0  0  0  0
114 58  1  0  0  0  0
114 64  1  0  0  0  0
115 59  1  0  0  0  0
115 70  1  0  0  0  0
116 60  1  0  0  0  0
116 67  1  0  0  0  0
117 61  1  0  0  0  0
117 68  1  0  0  0  0
118 69  1  0  0  0  0
118 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(C)OC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C77H120O41/c1-26-54(108-29(4)80)44(89)49(94)66(105-26)112-56-28(3)107-69(60(51(56)96)116-67-50(95)45(90)55(27(2)106-67)111-65-53(98)57(34(83)24-104-65)113-63-46(91)40(85)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-61(117-68-48(93)43(88)42(87)35(21-78)109-68)58(52(97)59(115-70)62(99)100)114-64-47(92)41(86)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100)

> <INCHI_KEY>
DLMZYWJEFCXXFP-UHFFFAOYNA-N

> <FORMULA>
C77H120O41

> <MOLECULAR_WEIGHT>
1701.766

> <EXACT_MASS>
1700.730503284

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
238

> <JCHEM_AVERAGE_POLARIZABILITY>
171.55580762704145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-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]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-4.47368422566667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.59294278936845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2818261813573626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947064017590868

> <JCHEM_POLAR_SURFACE_AREA>
629.7900000000004

> <JCHEM_REFRACTIVITY>
381.7563999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-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]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      17.209   3.217   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.407   4.148   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.875  -2.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.544   1.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.550   5.936   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.530   5.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.129   0.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.472  -4.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.552   0.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.873  -1.403   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.539   2.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.205   1.677   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.205  -2.943   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.796  -0.633   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.462   0.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.539  -2.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.874   3.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.874   2.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.206   3.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.206  -0.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.132  -4.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.543  14.767   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.465  -2.173   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.876  10.147   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.452  -4.123   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.209   1.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.876   3.987   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.875  -1.403   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.210   0.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.873   1.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.206   2.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.877  15.537   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.465  -0.633   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.209  10.917   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.798  -5.253   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.128  -2.173   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.205   0.137   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.540   0.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.796  -2.173   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.210  14.767   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.132   0.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.798  -6.793   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.464  -7.563   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.543  -0.633   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.542   6.297   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.210  13.227   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.798  -0.633   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.131  -6.793   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.209  -1.403   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.208   5.527   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.208   0.907   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.131  -0.633   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.543   8.607   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.543   0.907   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.876   5.527   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.208  -0.633   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.543  10.147   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.131  -2.173   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.797   0.137   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.875   1.677   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.797  -2.943   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.797   1.677   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.877  12.457   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.798  -2.173   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.209   7.837   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.876  -0.633   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.208   3.987   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.131  -5.253   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.541   0.907   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.463  -2.173   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.874   0.907   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.540   4.757   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.128  -0.633   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.462  -2.943   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.539  -0.633   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.873   0.137   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.540   1.677   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -13.465  -5.253   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -1.925  -5.570   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      21.210  -0.633   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.877  17.077   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -14.799   0.137   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      17.209  12.457   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       7.166  -1.270   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      22.544  15.537   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -12.132   1.677   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -12.132  -7.563   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -9.464  -9.103   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      19.877  -1.403   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      14.542   7.837   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      22.544  12.457   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -9.464   0.137   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -6.797  -7.563   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      17.209  -2.943   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      11.875   6.297   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      14.542   1.677   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -8.757   0.774   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      19.877   7.837   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -8.131   2.447   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -5.463   2.447   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       7.874  -0.633   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      18.543  13.227   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0     -12.132  -2.943   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      15.876   8.607   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      15.876   0.907   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      14.542   3.217   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      10.541  -0.633   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      19.877   1.677   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -9.464  -4.483   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -4.130  -2.943   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      17.209   6.297   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      14.542  -1.403   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      19.877  10.917   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -9.464  -2.943   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -5.463  -0.633   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      11.875   3.217   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      -6.797  -4.483   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       9.207   1.677   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   72                                                            
CONECT    6   72                                                            
CONECT    7   73                                                            
CONECT    8   74                                                            
CONECT    9   75                                                            
CONECT   10   76                                                            
CONECT   11   12   30                                                       
CONECT   12   11   37                                                       
CONECT   13   16   36                                                       
CONECT   14   15   39                                                       
CONECT   15   14   73                                                       
CONECT   16   13   75                                                       
CONECT   17   18   72                                                       
CONECT   18   17   77                                                       
CONECT   19   31   72                                                       
CONECT   20   38   76                                                       
CONECT   21   35   78                                                       
CONECT   22   32  102                                                       
CONECT   23   33  103                                                       
CONECT   24   34  104                                                       
CONECT   25   74   79                                                       
CONECT   26    1   54  105                                                  
CONECT   27    2   55  106                                                  
CONECT   28    3   56  107                                                  
CONECT   29    4   80  108                                                  
CONECT   30   11   31   76                                                  
CONECT   31   19   30   77                                                  
CONECT   32   22   40   81                                                  
CONECT   33   23   41   82                                                  
CONECT   34   24   57   83                                                  
CONECT   35   21   42  109                                                  
CONECT   36   13   73   74                                                  
CONECT   37   12   73   75                                                  
CONECT   38   20   77   84                                                  
CONECT   39   14   74  110                                                  
CONECT   40   32   46   85                                                  
CONECT   41   33   47   86                                                  
CONECT   42   35   43   87                                                  
CONECT   43   42   48   88                                                  
CONECT   44   49   54   89                                                  
CONECT   45   50   55   90                                                  
CONECT   46   40   63   91                                                  
CONECT   47   41   64   92                                                  
CONECT   48   43   68   93                                                  
CONECT   49   44   66   94                                                  
CONECT   50   45   67   95                                                  
CONECT   51   56   60   96                                                  
CONECT   52   58   59   97                                                  
CONECT   53   57   65   98                                                  
CONECT   54   26   44  108                                                  
CONECT   55   27   45  111                                                  
CONECT   56   28   51  112                                                  
CONECT   57   34   53  113                                                  
CONECT   58   52   61  114                                                  
CONECT   59   52   62  115                                                  
CONECT   60   51   69  116                                                  
CONECT   61   58   70  117                                                  
CONECT   62   59   99  100                                                  
CONECT   63   46  102  113                                                  
CONECT   64   47  103  114                                                  
CONECT   65   53  104  111                                                  
CONECT   66   49  105  112                                                  
CONECT   67   50  106  116                                                  
CONECT   68   48  109  117                                                  
CONECT   69   60  107  118                                                  
CONECT   70   61  110  115                                                  
CONECT   71   77  101  118                                                  
CONECT   72    5    6   17   19                                             
CONECT   73    7   15   36   37                                             
CONECT   74    8   25   36   39                                             
CONECT   75    9   16   37   76                                             
CONECT   76   10   20   30   75                                             
CONECT   77   18   31   38   71                                             
CONECT   78   21                                                            
CONECT   79   25                                                            
CONECT   80   29                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   50                                                            
CONECT   96   51                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   62                                                            
CONECT  100   62                                                            
CONECT  101   71                                                            
CONECT  102   22   63                                                       
CONECT  103   23   64                                                       
CONECT  104   24   65                                                       
CONECT  105   26   66                                                       
CONECT  106   27   67                                                       
CONECT  107   28   69                                                       
CONECT  108   29   54                                                       
CONECT  109   35   68                                                       
CONECT  110   39   70                                                       
CONECT  111   55   65                                                       
CONECT  112   56   66                                                       
CONECT  113   57   63                                                       
CONECT  114   58   64                                                       
CONECT  115   59   70                                                       
CONECT  116   60   67                                                       
CONECT  117   61   68                                                       
CONECT  118   69   71                                                       
MASTER        0    0    0    0    0    0    0    0  118    0  260    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₇H₁₂₀O₄₁

Average Mass

1701.7660 Da

Monoisotopic Mass

1700.73050 Da

IUPAC Name

6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-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]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-[(8a-{[(5-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-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]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C(C)OC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O

InChI Identifier

InChI=1/C77H120O41/c1-26-54(108-29(4)80)44(89)49(94)66(105-26)112-56-28(3)107-69(60(51(56)96)116-67-50(95)45(90)55(27(2)106-67)111-65-53(98)57(34(83)24-104-65)113-63-46(91)40(85)32(81)22-102-63)118-71(101)77-18-17-72(5,6)19-31(77)30-11-12-37-73(7)15-14-39(74(8,25-79)36(73)13-16-75(37,9)76(30,10)20-38(77)84)110-70-61(117-68-48(93)43(88)42(87)35(21-78)109-68)58(52(97)59(115-70)62(99)100)114-64-47(92)41(86)33(82)23-103-64/h11,25-28,31-61,63-70,78,81-98H,12-24H2,1-10H3,(H,99,100)

InChI Key

DLMZYWJEFCXXFP-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-4.5	ChemAxon
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	629.79 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	381.76 m³·mol⁻¹	ChemAxon
Polarizability	171.56 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jo S, El-Demerdash A, Owen C, Srivastava V, Wu D, Kikuchi S, Reed J, Hodgson H, Harkess A, Shu S, Plott C, Jenkins J, Williams M, Boston LB, Lacchini E, Qu T, Goossens A, Grimwood J, Schmutz J, Leebens-Mack J, Osbourn A: Unlocking saponin biosynthesis in soapwort. Nat Chem Biol. 2024 Jul 23. doi: 10.1038/s41589-024-01681-7. [PubMed:39043959 ]

Showing NP-Card for Saponarioside B (NP0336182)

MOL for NP0336182 (Saponarioside B)

3D MOL for NP0336182 (Saponarioside B)

3D SDF for NP0336182 (Saponarioside B)

3D-SDF for NP0336182 (Saponarioside B)

PDB for NP0336182 (Saponarioside B)

3D PDB for NP0336182 (Saponarioside B)

SMILES for NP0336182 (Saponarioside B)

INCHI for NP0336182 (Saponarioside B)

Structure for NP0336182 (Saponarioside B)

3D Structure for NP0336182 (Saponarioside B)