NP-MRD: Showing NP-Card for Cussonoside B (NP0072815)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 18:06:06 UTC

Updated at

2022-04-28 18:06:06 UTC

NP-MRD ID

NP0072815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cussonoside B

Description

Cussonoside B 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. Cussonoside B is found in Akebia trifoliata, Anemone anhuiensis, Anemone hupehensis, Clematis chinensis, Cussonia arborea and Anemone dahurica. Cussonoside B was first documented in 2001 (PMID: 12776429). Based on a literature review very few articles have been published on Cussonoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220062D          

 65 72  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  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   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  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  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  1  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
   -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
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    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
   10.6145    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 O   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
    6.7766   -0.7392    0.0000 C   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  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 10 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
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 19 27  1  6  0  0  0
 11 28  1  6  0  0  0
  4 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  1  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 46 51  1  6  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  6  0  0  0
 55 59  1  1  0  0  0
 54 60  1  6  0  0  0
 53 61  1  6  0  0  0
 45 62  1  1  0  0  0
 44 63  1  6  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
M  END

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
   10.7823    2.8259   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.7059    0.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1218    0.4904   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.2810    0.7505 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2892   -0.7507    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956   -0.3184   -0.3933 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9478   -1.1564    0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8653   -1.2605    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820   -1.9762    2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952   -0.4493   -0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -0.6690   -1.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3792   -0.1025   -2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -0.9885   -2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -1.9702   -1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708   -1.2631   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.7539    0.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4322   -1.3022   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.3645    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    0.0973    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    0.0137   -0.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1645    0.3654   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    1.6336   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    2.7367   -1.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0245    3.1583   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    3.9464   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    2.4633   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.0958    0.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8479    0.7018    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    1.1600    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    0.9308    2.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955    0.4159    1.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9759    0.2315    1.3779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3419   -0.7765    2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5131    1.5642    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0145    1.5641    2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7535    0.7430    1.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4472   -0.3362    1.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9968    0.2633   -0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6760   -1.0392   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2892    1.2380   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5348    0.0396    0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0507   -1.2532   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -1.6092   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -0.7541    0.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2246   -1.6970    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210   -0.1183   -0.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1489    0.7112   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.1672   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -1.2980   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -3.2232    0.7626 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8020   -3.4812    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -3.9201   -0.5494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8406   -4.8652   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -2.9402   -1.6980 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4019   -3.6802   -2.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -0.1178   -2.5164 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7049   -0.6927   -3.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -0.3177   -1.9309 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9469    0.6481   -2.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4437   -0.0756    2.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5727    0.4023    3.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8436    0.4208    2.3481 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0630    0.6020    3.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0943    1.7806    1.6957 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4588    2.0194    1.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730    3.0300    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0924    2.6085   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3873    3.7495   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6431    1.8368   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    1.1861    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8783    0.7587   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.1371   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481   -0.1960    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8588   -1.6547    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -2.5505    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340   -1.7597   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -1.5847   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -0.3943   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.5526   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -1.2361    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4658   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.4211   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    1.6045   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    1.8340   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    2.2707   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.6427   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    3.8431   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    4.8344   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    3.9017    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    4.0591   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    2.7253   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    3.2633    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    1.1935    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.7725    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1332    1.9637    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    0.3431    3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657    1.3060    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1616   -0.4194    3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -0.8338    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5303   -1.7881    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1446    2.4212    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    1.6739    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3257    1.2883    3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3067    2.6566    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6077    1.3904    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3737   -0.4085    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7399   -0.7256   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2833   -1.4088   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7661   -1.7666    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4311    1.9433   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3664    0.7037   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1918    1.8481   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334    0.8407   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2679   -1.1877   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7964   -2.0323   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634   -2.6995   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1243   -1.7165   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0561   -2.3530    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -1.1980    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -2.4124    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879    0.2259   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    0.7569   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    1.7503   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -2.1797   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940   -1.0037   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -1.9154   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.8275    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -3.6333    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -2.7638    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -4.4934   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   -4.7953   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.4272   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -3.5883   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    0.9712   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -0.7153   -4.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715   -1.3128   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682    1.5346   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926   -1.1907    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8471   -0.0631    3.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6084   -0.2845    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589    1.4295    3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5275    2.5579    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6961    2.9726    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 58  1  0
 58 59  1  0
 58 56  1  0
 56 57  1  0
 56 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 18  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  6
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 16 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 11 10  1  0
 10  7  1  0
  7  8  1  0
  8  9  1  0
  4 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64  2  1  0
  7  6  1  0
 54 14  1  0
 27 20  1  0
 46 28  1  0
 49 20  1  0
 44 31  1  0
 41 32  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  6
  4 70  1  1
  6 71  1  1
 58136  1  6
 59137  1  0
 56134  1  6
 57135  1  0
 11 76  1  1
 13 77  1  0
 13 78  1  0
 14 79  1  1
 16 80  1  1
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 24 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  1
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  6
 33 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  6
 37106  1  0
 39107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 40112  1  0
 41113  1  6
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 45118  1  0
 45119  1  0
 45120  1  0
 47121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 50128  1  1
 51129  1  0
 52130  1  1
 53131  1  0
 54132  1  6
 55133  1  0
  7 72  1  6
  8 73  1  0
  8 74  1  0
  9 75  1  0
 60138  1  6
 61139  1  0
 62140  1  6
 63141  1  0
 64142  1  1
 65143  1  0
M  END


  Mrv1652304282220062D          

 65 72  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  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   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  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  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  1  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
   -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
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    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
   10.6145    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 O   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
    6.7766   -0.7392    0.0000 C   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  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 10 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
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 19 27  1  6  0  0  0
 11 28  1  6  0  0  0
  4 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  1  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 46 51  1  6  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  6  0  0  0
 55 59  1  1  0  0  0
 54 60  1  6  0  0  0
 53 61  1  6  0  0  0
 45 62  1  1  0  0  0
 44 63  1  6  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1

> <INCHI_KEY>
QDUNASUIHMLOJM-VYEWMGKISA-N

> <FORMULA>
C48H78O17

> <MOLECULAR_WEIGHT>
927.135

> <EXACT_MASS>
926.523901052

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.69805727272093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.8320040153333341

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201051911904841

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754330015319747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
229.33860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -0.564   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   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   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  -0.564   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       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.114   8.772   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.734   6.105   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.814   6.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.124   4.771   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.354   3.437   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.814   3.437   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      22.124   2.104   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.354   0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      23.664   4.771   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      24.434   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.744   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.974   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.434   0.770   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      23.664   2.104   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      26.744  -0.564   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      28.284   2.104   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      26.744   4.771   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      22.124   7.438   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      19.044   7.438   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2    6   64   65                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   29                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   28                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   27                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   19                                                            
CONECT   28   11                                                            
CONECT   29    4   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   63                                                  
CONECT   45   44   46   62                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   61                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56                                                            
CONECT   59   55                                                            
CONECT   60   54                                                            
CONECT   61   53                                                            
CONECT   62   45                                                            
CONECT   63   44                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
Oleanolic acid-28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester	MeSH

Chemical Formula

C₄₈H₇₈O₁₇

Average Mass

927.1350 Da

Monoisotopic Mass

926.52390 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1

InChI Key

QDUNASUIHMLOJM-VYEWMGKISA-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
Akebia trifoliata	LOTUS Database	35616633
Anemone anhuiensis	Plant	KNApSAcK
Anemone hupehensis	LOTUS Database	35616633
Clematis chinensis	LOTUS Database	35616633
Cussonia arborea	LOTUS Database	35616633
Pulsatilla dahurica	LOTUS Database	35616633

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
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
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	2.67	ALOGPS
logP	1.83	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	229.34 m³·mol⁻¹	ChemAxon
Polarizability	100.7 Å³	ChemAxon
Number of Rings	8	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

C00032865

Chemspider ID

147975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169187

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang QW, Ye WC, Che CT, Zhapo SX: [Studies on chemical constituents from Anemone anhuiensis Y. K. Yang N. Wang et W. C. Ye]. Zhongguo Zhong Yao Za Zhi. 2001 Sep;26(9):612-4. [PubMed:12776429 ]

Showing NP-Card for Cussonoside B (NP0072815)

MOL for NP0072815 (Cussonoside B)

3D MOL for NP0072815 (Cussonoside B)

3D SDF for NP0072815 (Cussonoside B)

3D-SDF for NP0072815 (Cussonoside B)

PDB for NP0072815 (Cussonoside B)

3D PDB for NP0072815 (Cussonoside B)

SMILES for NP0072815 (Cussonoside B)

INCHI for NP0072815 (Cussonoside B)

Structure for NP0072815 (Cussonoside B)

3D Structure for NP0072815 (Cussonoside B)