NP-MRD: Showing NP-Card for 3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+ (NP0025641)

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Record Information

Version

1.0

Created at

2021-06-19 17:42:59 UTC

Updated at

2021-06-29 23:50:43 UTC

NP-MRD ID

NP0025641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+

Provided By

JEOL Database JEOL Logo

Description

3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+ is found in Astragalus caprinus. It was first documented in 2001 (Semmar, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119433D          

106112  0  0  0  0            999 V2000
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M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119433D          

106112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O23/c1-12-21(43)29(58-33-26(48)22(44)17(42)8-52-33)27(49)34(55-12)53-9-19-23(45)25(47)31(60-36-32(50)37(51,10-38)11-54-36)35(57-19)59-30-24(46)20-16(41)6-15(40)7-18(20)56-28(30)13-2-4-14(39)5-3-13/h2-7,12,17,19,21-23,25-27,29,31-36,38-45,47-51H,8-11H2,1H3/t12-,17-,19-,21-,22+,23+,25+,26-,27+,29+,31-,32+,33+,34+,35+,36+,37+/m1/s1

> <INCHI_KEY>
HIPWLYSXBQQACS-UBEMZSCHSA-N

> <FORMULA>
C37H46O23

> <MOLECULAR_WEIGHT>
858.752

> <EXACT_MASS>
858.242987741

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
80.62091563529059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-2.982195416999998

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869650690844036

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372345597551954

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311350635

> <JCHEM_POLAR_SURFACE_AREA>
363.13000000000005

> <JCHEM_REFRACTIVITY>
191.28520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
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    7.0324   -0.4729    3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    0.7581    5.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -0.5571    6.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -1.5096    5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.1130    7.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -0.7541    5.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -2.3386    4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 23 24  1  0
 11 10  1  0
 21 22  2  0
  6  5  1  0
 21 28  1  0
  9  8  1  0
  8  7  1  0
  7 44  1  0
  9 10  1  0
 21 20  1  0
 28 29  1  0
 29 11  1  0
 48 46  1  0
 48 59  1  0
 59  2  1  0
  2  3  1  0
  3  4  1  0
  4 46  1  0
  4  5  1  0
  2  1  1  0
 59 60  1  0
 48 49  1  0
 11 12  2  0
 12 20  1  0
 13 14  2  0
 31 32  1  0
 42 43  1  0
 23 25  2  0
 42 44  1  0
 42 31  1  0
 55 57  1  0
 55 53  1  0
 53 52  1  0
 52 51  1  0
 51 50  1  0
 50 57  1  0
 53 54  1  0
 55 56  1  0
 13 19  1  0
 14 15  1  0
 15 16  2  0
 16 18  1  0
 18 19  2  0
 12 13  1  0
  9 31  1  0
 16 17  1  0
 36 40  1  0
 33 40  1  0
 33 34  1  0
 34 35  1  0
 36 37  1  1
 36 38  1  0
 40 41  1  0
 23 22  1  0
 38 39  1  0
 36 35  1  0
 44 45  1  0
  7  6  1  0
 46 47  1  0
 57 58  1  0
 50 49  1  0
 33 32  1  0
 45 92  1  0
 44 91  1  1
  9 69  1  1
  6 66  1  0
  6 67  1  0
  7 68  1  1
 31 79  1  6
 42 89  1  6
 43 90  1  0
 25 77  1  0
 22 75  1  0
 14 70  1  0
 15 71  1  0
 18 73  1  0
 19 74  1  0
 17 72  1  0
 27 78  1  0
 24 76  1  0
 47 94  1  0
 46 93  1  6
  2 64  1  6
  1 61  1  0
  1 62  1  0
  1 63  1  0
  4 65  1  1
 59105  1  1
 60106  1  0
 48 95  1  6
 58104  1  0
 57103  1  1
 52 97  1  0
 52 98  1  0
 50 96  1  1
 53 99  1  1
 54100  1  0
 55101  1  6
 56102  1  0
 40 87  1  1
 33 80  1  6
 35 81  1  0
 35 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 41 88  1  0
 39 86  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.348  -0.979   3.971  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.071  -0.246   3.573  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.293   1.150   3.821  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.180   1.974   3.459  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.843   1.875   2.083  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.862   2.383   1.213  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.422   2.072  -0.222  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.479   0.649  -0.392  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.985   0.211  -1.657  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.055  -1.219  -1.830  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.817  -1.922  -0.913  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.310  -2.966  -0.228  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.104  -3.382  -0.344  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.704  -3.638  -1.587  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.046  -4.025  -1.666  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.786  -4.170  -0.498  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.096  -4.544  -0.527  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.208  -3.939   0.744  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.870  -3.546   0.821  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.014  -3.726   0.691  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.340  -3.457   0.892  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.021  -4.282   1.788  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.370  -4.056   2.040  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.998  -4.883   2.923  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.051  -3.019   1.412  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.364  -2.199   0.518  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.092  -1.200  -0.070  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.005  -2.415   0.256  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.249  -1.567  -0.676  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.811  -0.610  -1.210  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.669   0.871  -2.879  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.839   0.610  -4.034  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.600   0.393  -5.229  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.293  -0.863  -5.103  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.624  -1.841  -5.916  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.278  -1.244  -6.305  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.688  -1.467  -5.253  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.292  -1.868  -7.576  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.502  -1.198  -7.935  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.611   0.244  -6.400  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.236   0.569  -7.645  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.813   2.386  -2.668  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.715   2.940  -3.637  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.330   2.723  -1.264  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.684   2.254  -1.143  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.046   1.582   4.311  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.203   1.829   5.707  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.379   0.095   4.083  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.428  -0.420   4.934  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.686   0.247   4.778  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.114   0.275   3.416  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.847  -0.889   3.024  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.174  -1.000   3.788  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.240  -0.409   3.033  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.097  -0.302   5.150  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.068  -0.881   6.034  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.695  -0.447   5.726  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.661   0.114   7.049  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.862  -0.769   4.360  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.580  -2.130   4.017  0.00  0.00           O+0
HETATM   61  H   UNK     0      -3.589  -0.799   5.025  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.197  -0.608   3.388  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.261  -2.057   3.813  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.922  -0.409   2.498  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.457   3.009   3.696  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.956   3.463   1.367  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.815   1.891   1.437  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.381   2.396  -0.353  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.088   0.441  -1.686  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.132  -3.536  -2.507  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.487  -4.208  -2.641  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.367  -4.655  -1.453  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.794  -4.066   1.648  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.428  -3.365   1.799  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.503  -5.095   2.290  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.929  -4.615   2.999  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.104  -2.833   1.601  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.502  -0.711  -0.685  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.655   0.426  -3.041  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.322   1.196  -5.401  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.263  -2.030  -6.785  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.527  -2.762  -5.334  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.315  -1.069  -4.437  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.538  -2.924  -7.419  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.399  -1.799  -8.422  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.069  -1.252  -7.138  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.263   0.890  -6.264  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.521   0.611  -8.309  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.844   2.870  -2.835  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.616   2.804  -3.278  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.364   3.810  -1.135  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.661   1.276  -1.030  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.899   2.204   4.023  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.144   1.628   5.873  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.686  -0.073   3.043  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.570   1.285   5.107  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.219  -1.769   3.209  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.021  -0.824   1.945  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.438  -2.059   3.892  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.032  -0.473   3.600  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.367   0.758   5.066  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.820  -0.557   6.925  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.450  -1.510   5.850  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.723   0.113   7.324  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.079  -0.754   5.436  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.259  -2.339   4.471  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2   59    3    1   64                                             
CONECT    3    2    4                                                       
CONECT    4    3   46    5   65                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   66   67                                             
CONECT    7    8   44    6   68                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   31   69                                             
CONECT   10   11    9                                                       
CONECT   11   10   29   12                                                  
CONECT   12   11   20   13                                                  
CONECT   13   14   19   12                                                  
CONECT   14   13   15   70                                                  
CONECT   15   14   16   71                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   72                                                       
CONECT   18   16   19   73                                                  
CONECT   19   13   18   74                                                  
CONECT   20   21   12                                                       
CONECT   21   22   28   20                                                  
CONECT   22   21   23   75                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23   76                                                       
CONECT   25   26   23   77                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   78                                                       
CONECT   28   26   21   29                                                  
CONECT   29   30   28   11                                                  
CONECT   30   29                                                            
CONECT   31   32   42    9   79                                             
CONECT   32   31   33                                                       
CONECT   33   40   34   32   80                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   81   82                                             
CONECT   36   40   37   38   35                                             
CONECT   37   36   83                                                       
CONECT   38   36   39   84   85                                             
CONECT   39   38   86                                                       
CONECT   40   36   33   41   87                                             
CONECT   41   40   88                                                       
CONECT   42   43   44   31   89                                             
CONECT   43   42   90                                                       
CONECT   44    7   42   45   91                                             
CONECT   45   44   92                                                       
CONECT   46   48    4   47   93                                             
CONECT   47   46   94                                                       
CONECT   48   46   59   49   95                                             
CONECT   49   48   50                                                       
CONECT   50   51   57   49   96                                             
CONECT   51   52   50                                                       
CONECT   52   53   51   97   98                                             
CONECT   53   55   52   54   99                                             
CONECT   54   53  100                                                       
CONECT   55   57   53   56  101                                             
CONECT   56   55  102                                                       
CONECT   57   55   50   58  103                                             
CONECT   58   57  104                                                       
CONECT   59   48    2   60  105                                             
CONECT   60   59  106                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    4                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    9                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   50                                                            
CONECT   97   52                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   55                                                            
CONECT  102   56                                                            
CONECT  103   57                                                            
CONECT  104   58                                                            
CONECT  105   59                                                            
CONECT  106   60                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  224    0
END

RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -3.3480   -0.9794    3.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.2457    3.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2935    1.1503    3.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.9744    3.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8431    1.8751    2.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    2.3828    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    2.0725   -0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4787    0.6493   -0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.2105   -1.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0547   -1.2194   -1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -1.9215   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -2.9660   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -3.3817   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -3.6375   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -4.0248   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -4.1697   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -4.5439   -0.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -3.9386    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -3.5459    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -3.7263    0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -3.4571    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -4.2823    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3705   -4.0561    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆O₂₃

Average Mass

858.7520 Da

Monoisotopic Mass

858.24299 Da

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C37H46O23/c1-12-21(43)29(58-33-26(48)22(44)17(42)8-52-33)27(49)34(55-12)53-9-19-23(45)25(47)31(60-36-32(50)37(51,10-38)11-54-36)35(57-19)59-30-24(46)20-16(41)6-15(40)7-18(20)56-28(30)13-2-4-14(39)5-3-13/h2-7,12,17,19,21-23,25-27,29,31-36,38-45,47-51H,8-11H2,1H3/t12-,17-,19-,21-,22+,23+,25+,26-,27+,29+,31-,32+,33+,34+,35+,36+,37+/m1/s1

InChI Key

HIPWLYSXBQQACS-UBEMZSCHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astragalus caprinus	JEOL database	Semmar, N., et al, J. Nat. Prod. 64, 656 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.56	ALOGPS
logP	-3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	363.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.29 m³·mol⁻¹	ChemAxon
Polarizability	80.62 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Semmar, N., et al. (2001). Semmar, N., et al, J. Nat. Prod. 64, 656 (2001). J. Nat. Prod..

Showing NP-Card for 3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+ (NP0025641)

MOL for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

3D MOL for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

3D SDF for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

3D-SDF for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

PDB for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

3D PDB for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

SMILES for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

INCHI for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

Structure for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)

3D Structure for NP0025641 (3-O-{[beta-D-xylopyranosyl(1-3)-alpha-L-rhamnopyranosyl(1-6)]-[beta-D-api+)