NP-MRD: Showing NP-Card for Cassiaglycoside II (NP0139183)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 19:42:56 UTC

Updated at

2022-06-29 19:42:56 UTC

NP-MRD ID

NP0139183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cassiaglycoside II

Description

Cassiaglycoside II was first documented in 2016 (PMID: 27373656). Based on a literature review very few articles have been published on Cassiaglycoside II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221422D          

 38 41  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
  6 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  1  0  0  0
 30 37  1  6  0  0  0
 29 38  1  1  0  0  0
M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
   -4.1902   -4.0473   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067   -4.5038   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -5.6647   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -3.6491   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -2.3515   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4915   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.1973   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.1625    0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    1.3919    0.5500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4891    1.2926    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154    1.5482    1.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6697    0.3194    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    0.6788    1.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.7710    1.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5763    3.8395    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    3.2533    0.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9097    3.9979   -0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    2.0276   -0.5656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6903    2.4272   -1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.5673    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    0.1298   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.9599    0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.7421   -0.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4515    0.8099    1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    0.4161    0.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4639    0.0171    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -0.3605    1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    1.5817    0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6353    1.2060   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    2.4417   -0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1454    3.5814    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.6815   -1.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7301    1.0334   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -1.1407   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -1.9507   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -3.2288   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -4.1003   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -5.4761   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943   -4.9022   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -3.5295   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -3.3918   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -2.0291   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.0516    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844    1.7505    2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -0.1386    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -0.3883    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1687    1.4785    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057    2.5052    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1462    4.4653    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    3.8426    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    4.4290   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    1.3890   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    1.6664   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    1.5596    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9731   -0.2767   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -0.4722    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -0.8963    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.8397    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260   -1.0301    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117    2.2367    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992    1.2083    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    2.7844   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    3.4113    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.4340   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.9133   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.5357   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -3.6057   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -5.6088   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -6.2093   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -5.6664   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37  4  1  0
 35  6  1  0
 18  9  1  0
 32 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  9 43  1  1
 11 44  1  1
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  6
 15 49  1  0
 16 50  1  1
 17 51  1  0
 18 52  1  6
 19 53  1  0
 20 54  1  0
 23 55  1  6
 25 56  1  6
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  1
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  0
 36 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
M  END


  Mrv1652306292221422D          

 38 41  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
  6 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  1  0  0  0
 30 37  1  6  0  0  0
 29 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-9-3-11-4-12(35-24-22(33)20(31)18(29)16(7-26)37-24)5-15(14(11)6-13(9)10(2)28)36-25-23(34)21(32)19(30)17(8-27)38-25/h3-6,16-27,29-34H,7-8H2,1-2H3/t16-,17-,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1

> <INCHI_KEY>
OTSYDWIAKNIZJQ-YRJWMJGDSA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.518

> <EXACT_MASS>
540.18429109

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.345242119865674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-methyl-6,8-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})naphthalen-2-yl]ethan-1-one

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.1094753493333336

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421298157213332

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899095374991731

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437305927

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
126.20279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-methyl-6,8-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})naphthalen-2-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₁₃

Average Mass

540.5180 Da

Monoisotopic Mass

540.18429 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2C=C1C

InChI Identifier

InChI=1S/C25H32O13/c1-9-3-11-4-12(35-24-22(33)20(31)18(29)16(7-26)37-24)5-15(14(11)6-13(9)10(2)28)36-25-23(34)21(32)19(30)17(8-27)38-25/h3-6,16-27,29-34H,7-8H2,1-2H3/t16-,17-,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1

InChI Key

OTSYDWIAKNIZJQ-YRJWMJGDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

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

132578286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakamura S, Zhang Y, Nakashima S, Oda Y, Wang T, Yoshikawa M, Matsuda H: Structures of Aromatic Glycosides from the Seeds of Cassia auriculata. Chem Pharm Bull (Tokyo). 2016;64(7):970-4. doi: 10.1248/cpb.c16-00198. [PubMed:27373656 ]

Showing NP-Card for Cassiaglycoside II (NP0139183)

MOL for NP0139183 (Cassiaglycoside II)

3D MOL for NP0139183 (Cassiaglycoside II)

3D SDF for NP0139183 (Cassiaglycoside II)

3D-SDF for NP0139183 (Cassiaglycoside II)

PDB for NP0139183 (Cassiaglycoside II)

3D PDB for NP0139183 (Cassiaglycoside II)

SMILES for NP0139183 (Cassiaglycoside II)

INCHI for NP0139183 (Cassiaglycoside II)

Structure for NP0139183 (Cassiaglycoside II)

3D Structure for NP0139183 (Cassiaglycoside II)