NP-MRD: Showing NP-Card for 26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+ (NP0038390)

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Record Information

Version

2.0

Created at

2021-06-20 21:05:40 UTC

Updated at

2021-06-30 00:11:09 UTC

NP-MRD ID

NP0038390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+

Provided By

JEOL Database JEOL Logo

Description

26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+ is found in Tupistra chinensis. 26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+ was first documented in 2009 (Guo, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123053D          

119125  0  0  0  0            999 V2000
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   -3.7402   -1.6042    0.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5623   -3.1098    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3176   -4.5257    1.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4709   -5.0623    2.1129 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123053D          

119125  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O16/c1-17(16-51-34-32(47)30(45)28(43)24(14-40)53-34)5-10-39(50)18(2)27-23(55-39)12-22-20-6-9-38(49)13-19(52-35-33(48)31(46)29(44)25(15-41)54-35)11-26(42)37(38,4)21(20)7-8-36(22,27)3/h18-35,40-50H,1,5-16H2,2-4H3/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+/m0/s1

> <INCHI_KEY>
STKUSMYNEZGPPB-QHJSOOHJSA-N

> <FORMULA>
C39H64O16

> <MOLECULAR_WEIGHT>
788.925

> <EXACT_MASS>
788.419435981

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
81.18735117215472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6R,7S,8S,9S,12R,13S,14R,16S,18S)-7,9,13-trimethyl-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,14,18-triol

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-2.175880853333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.075498916149204

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56782576646464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149912375331832

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
190.40950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6R,7S,8S,9S,12R,13S,14R,16S,18S)-7,9,13-trimethyl-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,14,18-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
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    0.0424   -4.6350    1.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4709   -5.0623    2.1129 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5279    4.6994   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    4.6961    0.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1751   -2.5172   -1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8714   -5.3171   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5223   -5.3678    0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5077   -6.9234    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -4.9658    0.5075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7028   -3.8289   -0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3677   -3.6736   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.3371    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    2.5291    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    2.3040   -1.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7978    1.4176   -1.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    1.0693   -2.7491 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2854   -0.0127   -2.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -1.0516   -1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.614   1.677   0.795  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.579   0.883   1.121  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.808  -0.539   1.597  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.740  -1.604   0.481  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.570  -2.595   0.629  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.373  -1.869   0.395  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.562  -3.110   1.964  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.318  -4.526   1.963  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.062  -4.807   2.788  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.042  -4.635   1.751  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.471  -5.062   2.113  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.957  -4.485   3.440  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.375  -3.030   3.319  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.545  -2.862   2.332  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.623  -3.680   2.824  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.047  -1.405   2.379  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.082  -0.414   1.735  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.664   0.888   1.867  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.791   1.964   1.498  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.055   2.367   0.153  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.227   3.463  -0.256  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.507   3.798  -1.729  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.528   4.699  -2.259  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.479   4.696   0.626  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.631   5.785   0.242  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.239   4.335   2.091  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.578   5.464   2.909  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.084   3.122   2.472  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.788   2.756   3.829  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.846  -0.813   0.288  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.304  -2.243   0.173  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.175  -2.517  -1.220  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.167  -3.341   0.877  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.485  -3.518   0.050  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.465  -4.792   0.932  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.871  -5.317  -0.413  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.377  -5.013  -0.676  0.00  0.00           C+0
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HETATM   42  C   UNK     0      -2.368  -3.674  -1.747  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.135   1.337   1.121  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.898   2.529   0.372  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.874   2.304  -1.042  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.798   1.418  -1.357  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.785   1.069  -2.749  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.285  -0.013  -2.903  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.050  -1.052  -1.939  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.473   2.298  -3.596  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.573   1.992  -4.989  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.423   3.452  -3.256  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.907   4.669  -3.831  0.00  0.00           O+0
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HETATM   64  H   UNK     0      -0.957  -4.097   3.615  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.072  -5.822   3.198  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.083  -3.565   1.543  0.00  0.00           H+0
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HETATM   68  H   UNK     0       1.193  -4.585   4.218  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.806  -5.083   3.797  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.513  -2.419   3.034  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.684  -2.694   4.318  0.00  0.00           H+0
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HETATM   73  H   UNK     0       4.240  -1.104   3.419  0.00  0.00           H+0
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HETATM   76  H   UNK     0       1.744   1.649   1.600  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.173   3.165  -0.176  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.499   4.247  -1.851  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.502   2.886  -2.333  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.477   5.436  -1.604  0.00  0.00           H+0
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HETATM   82  H   UNK     0       1.680   6.417   0.991  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.174   4.144   2.273  0.00  0.00           H+0
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HETATM   97  H   UNK     0       0.288  -3.955  -0.903  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.055  -5.550  -1.575  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.914  -7.394  -0.239  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.123  -7.264   1.505  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.490  -7.341   0.815  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.625  -5.871   0.291  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.772  -4.098  -0.263  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.439  -4.638  -2.260  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.376  -3.265  -1.933  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.081  -2.993  -2.225  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.849   1.553   2.157  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.465   0.547   0.777  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.830   1.869  -1.357  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.756   0.630  -3.015  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.283  -0.455  -3.903  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.283   0.388  -2.694  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.386  -0.602  -1.180  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.558   2.614  -3.427  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.526   2.849  -5.459  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.387   3.288  -3.753  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.021   4.825  -3.429  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.800   4.170  -1.298  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.594   5.314  -2.136  0.00  0.00           H+0
CONECT    1    2   56   57                                                  
CONECT    2    3   43    1                                                  
CONECT    3    4    2   58   59                                             
CONECT    4    5    3   60   61                                             
CONECT    5    7   41    4    6                                             
CONECT    6    5   62                                                       
CONECT    7    8    5                                                       
CONECT    8    9   40    7   63                                             
CONECT    9   10    8   64   65                                             
CONECT   10   11   38    9   66                                             
CONECT   11   12   35   10   67                                             
CONECT   12   13   11   68   69                                             
CONECT   13   14   12   70   71                                             
CONECT   14   16   33   13   15                                             
CONECT   15   14   72                                                       
CONECT   16   17   14   73   74                                             
CONECT   17   16   30   18   75                                             
CONECT   18   17   19                                                       
CONECT   19   28   20   18   76                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   77                                             
CONECT   22   23   21   78   79                                             
CONECT   23   22   80                                                       
CONECT   24   26   21   25   81                                             
CONECT   25   24   82                                                       
CONECT   26   28   24   27   83                                             
CONECT   27   26   84                                                       
CONECT   28   19   26   29   85                                             
CONECT   29   28   86                                                       
CONECT   30   31   17   87   88                                             
CONECT   31   30   33   32   89                                             
CONECT   32   31   90                                                       
CONECT   33   31   14   35   34                                             
CONECT   34   33   91   92   93                                             
CONECT   35   33   11   36   94                                             
CONECT   36   35   37   95   96                                             
CONECT   37   38   36   97   98                                             
CONECT   38   37   10   40   39                                             
CONECT   39   38   99  100  101                                             
CONECT   40   38    8   41  102                                             
CONECT   41    5   40   42  103                                             
CONECT   42   41  104  105  106                                             
CONECT   43    2   44  107  108                                             
CONECT   44   45   43                                                       
CONECT   45   54   44   46  109                                             
CONECT   46   47   45                                                       
CONECT   47   50   46   48  110                                             
CONECT   48   49   47  111  112                                             
CONECT   49   48  113                                                       
CONECT   50   52   47   51  114                                             
CONECT   51   50  115                                                       
CONECT   52   54   50   53  116                                             
CONECT   53   52  117                                                       
CONECT   54   55   45   52  118                                             
CONECT   55   54  119                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   19                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   45                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  250    0
END

RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₆

Average Mass

788.9250 Da

Monoisotopic Mass

788.41944 Da

IUPAC Name

(1S,2S,4R,6R,7S,8S,9S,12R,13S,14R,16S,18S)-7,9,13-trimethyl-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,14,18-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(O[H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C39H64O16/c1-17(16-51-34-32(47)30(45)28(43)24(14-40)53-34)5-10-39(50)18(2)27-23(55-39)12-22-20-6-9-38(49)13-19(52-35-33(48)31(46)29(44)25(15-41)54-35)11-26(42)37(38,4)21(20)7-8-36(22,27)3/h18-35,40-50H,1,5-16H2,2-4H3/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+/m0/s1

InChI Key

STKUSMYNEZGPPB-QHJSOOHJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Rohdea chinensis	JEOL database	Guo, Z., et al, Magn. Reson. Chem. 47, 613 (2009)

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	-1.2	ALOGPS
logP	-2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.41 m³·mol⁻¹	ChemAxon
Polarizability	81.19 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

Guo, Z., et al. (2009). Guo, Z., et al, Magn. Reson. Chem. 47, 613 (2009). Mag. Reson. Chem..

Showing NP-Card for 26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+ (NP0038390)

MOL for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

3D MOL for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

3D SDF for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

3D-SDF for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

PDB for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

3D PDB for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

SMILES for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

INCHI for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

Structure for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)

3D Structure for NP0038390 (26-O-beta-D-glucopyranosyl-furost-1beta,3beta,5beta,22alpha,26-pentaol-25+)