Np mrd loader

Showing NP-Card for 3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside] (NP0049090)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:06:58 UTC
Updated at2022-03-17 21:06:58 UTC
NP-MRD IDNP0049090
Secondary Accession NumbersNone
Natural Product Identification
Common Name3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside]
Description(+)-Fargesin, also known as planinin, belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-Fargesin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (+)-Fargesin has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make (+)-fargesin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])


  Mrv0541 02241216002D          

 64 71  0  0  0  0            999 V2000
   -0.9083    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    5.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    6.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    1.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -1.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -3.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -3.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -5.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -5.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -5.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -3.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -5.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -6.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -5.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -4.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -3.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -5.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -6.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 54  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 64  1  0  0  0  0
 57 58  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
Download

3D MOL for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])

Download
3D SDF for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])

  Mrv0541 02241216002D          

 64 71  0  0  0  0            999 V2000
   -0.9083    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    5.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    6.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    6.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    2.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    1.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -1.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -3.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -3.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -5.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -5.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -5.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -3.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -3.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -5.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -6.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -5.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -4.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -3.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -5.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -6.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 54  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 64  1  0  0  0  0
 57 58  1  0  0  0  0
 57 63  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(CO)OC(OC5CCC6(C)C7CCC8(C)C(CC=C8C(C)=O)C7CC=C6C5)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H70O19/c1-17(47)24-9-10-25-23-8-7-21-15-22(11-13-44(21,5)26(23)12-14-45(24,25)6)60-43-36(56)32(52)39(27(16-46)61-43)64-42-35(55)31(51)38(20(4)59-42)63-41-34(54)30(50)37(19(3)58-41)62-40-33(53)29(49)28(48)18(2)57-40/h7,9,18-20,22-23,25-43,46,48-56H,8,10-16H2,1-6H3

> <INCHI_KEY>
SULXAXUGFHTBKQ-UHFFFAOYSA-N

> <FORMULA>
C45H70O19

> <MOLECULAR_WEIGHT>
915.0259

> <EXACT_MASS>
914.451130058

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
94.54358956703398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl}ethan-1-one

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-0.5108665293333322

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.094372934070353

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675229825017219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054759304654

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
219.65470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])
Download
PDB for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.695   6.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.695   5.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.362   4.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.968   5.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.968   6.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.362   7.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.302   4.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.633   5.446   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.633   6.988   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.302   7.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.961   7.756   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.961   9.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.633  10.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.302   9.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.418   7.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.314   8.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.418   9.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.418  11.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.082  12.072   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.908  11.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.032   4.676   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.968   8.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.961  10.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.430   3.186   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.922   2.793   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.331   1.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.247   0.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.754   0.591   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.345   2.078   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.853   2.464   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.672  -0.506   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.658  -1.282   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.823   0.912   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.908   2.009   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.658  -2.823   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.983  -3.610   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.983  -5.151   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.658  -5.906   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.335  -5.151   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.335  -3.610   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.996  -2.847   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.996  -5.924   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.658  -7.448   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.317  -5.924   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.322  -8.219   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.322  -9.760   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.988 -10.531   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.657  -9.760   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.657  -8.219   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.988  -7.450   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.678  -7.448   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.678 -10.531   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.988 -12.072   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.658 -10.531   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.012  -9.758   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.347 -10.523   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.678  -9.758   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.678  -8.219   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.347  -7.453   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.012  -8.219   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.350  -5.912   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.012  -7.448   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.012 -10.528   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       3.347 -12.065   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   24                                                       
CONECT   22    5                                                            
CONECT   23   12                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   27   35                                                       
CONECT   33   26   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38   45                                                       
CONECT   44   37                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   45   49                                                       
CONECT   51   49                                                            
CONECT   52   48   55                                                       
CONECT   53   47                                                            
CONECT   54   46                                                            
CONECT   55   52   56   60                                                  
CONECT   56   55   57   64                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   55   59                                                       
CONECT   61   59                                                            
CONECT   62   58                                                            
CONECT   63   57                                                            
CONECT   64   56                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

Download
3D PDB for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])
Download
SMILES for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])
CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(CO)OC(OC5CCC6(C)C7CCC8(C)C(CC=C8C(C)=O)C7CC=C6C5)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0049090 (3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside])
InChI=1S/C45H70O19/c1-17(47)24-9-10-25-23-8-7-21-15-22(11-13-44(21,5)26(23)12-14-45(24,25)6)60-43-36(56)32(52)39(27(16-46)61-43)64-42-35(55)31(51)38(20(4)59-42)63-41-34(54)30(50)37(19(3)58-41)62-40-33(53)29(49)28(48)18(2)57-40/h7,9,18-20,22-23,25-43,46,48-56H,8,10-16H2,1-6H3
Download
View in JSmol
Synonyms
ValueSource
PlanininHMDB
2-(3',4'-Dimethoxyphenyl)-6-(3'',4''-methylenedioxyphenyl)-3,7-dioxabicyclo(3,3,0)octaneHMDB
Chemical FormulaC45H70O19
Average Mass915.0259 Da
Monoisotopic Mass914.45113 Da
IUPAC Name1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl}ethan-1-one
Traditional Name1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl}ethanone
CAS Registry Number312304-02-2
SMILES
CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(CO)OC(OC5CCC6(C)C7CCC8(C)C(CC=C8C(C)=O)C7CC=C6C5)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H70O19/c1-17(47)24-9-10-25-23-8-7-21-15-22(11-13-44(21,5)26(23)12-14-45(24,25)6)60-43-36(56)32(52)39(27(16-46)61-43)64-42-35(55)31(51)38(20(4)59-42)63-41-34(54)30(50)37(19(3)58-41)62-40-33(53)29(49)28(48)18(2)57-40/h7,9,18-20,22-23,25-43,46,48-56H,8,10-16H2,1-6H3
InChI KeySULXAXUGFHTBKQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassFuranoid lignans  
Sub ClassNot Available
Direct ParentFuranoid lignans  
Alternative Parents
Substituents
  • Furanoid lignan
    • 

  • Furofuran lignan skeleton
    • 

  • Dimethoxybenzene
    • 

  • O-dimethoxybenzene
    • 

  • Benzodioxole
    • 

  • Methoxybenzene
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Furofuran
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tetrahydrofuran
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.57ALOGPS
logP-0.51ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area293.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity219.65 m³·mol⁻¹ChemAxon
Polarizability94.54 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038236  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017481  
KNApSAcK IDC00000643  
Chemspider ID4478661  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320622  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available