NP-MRD: Showing NP-Card for Prunioside A (NP0025799)

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Record Information

Version

1.0

Created at

2021-06-19 17:49:31 UTC

Updated at

2021-06-29 23:50:57 UTC

NP-MRD ID

NP0025799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Prunioside A

Provided By

JEOL Database JEOL Logo

Description

Prunioside A is found in Spiraea prunifolia and Spiraea prunifolia var. simpliciflora. It was first documented in 2001 (Oh, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119493D          

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    0.6510   -1.0775    1.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7921    0.0028    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.6475    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.7178   -0.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1456    1.2636   -1.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    2.1892   -2.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9005    3.4181   -1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    4.3666   -2.9224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6056    5.6939   -2.2999 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6777    6.7390   -3.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    3.8197   -3.8939 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4541    4.7346   -4.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3869    1.5195   -3.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8613    0.3078   -3.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1419   -2.5302    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.6999    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -0.6204    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2101    1.9180   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.6406    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.3619   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    4.5606   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    5.5868   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    6.0033   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    6.3623   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    3.6771   -3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    4.2201   -5.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5036    1.0056   -5.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    1.2369   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.2081   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 13  2  0  0  0  0
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 17 36  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
 23 32  1  0  0  0  0
  8  6  1  0  0  0  0
 32 30  1  0  0  0  0
  6  7  2  0  0  0  0
 30 28  1  0  0  0  0
  6  5  1  0  0  0  0
 28 25  1  0  0  0  0
  5  4  1  0  0  0  0
  4 17  1  0  0  0  0
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  4  2  1  0  0  0  0
 34 19  1  0  0  0  0
  2  1  2  3  0  0  0
 19 18  1  0  0  0  0
  2  3  1  0  0  0  0
 18 17  1  0  0  0  0
 34 35  2  0  0  0  0
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 24 23  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025799

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O11/c1-13(2)23(36-19(28)8-5-14-3-6-16(27)7-4-14)17-11-15(24(32)34-17)9-10-33-25-22(31)21(30)20(29)18(12-26)35-25/h3-9,17-18,20-23,25-27,29-31H,1,10-12H2,2H3/b8-5+,15-9-/t17-,18-,20-,21+,22-,23-,25-/m0/s1

> <INCHI_KEY>
YIAMHLDJJPJHOO-DICPUZFWSA-N

> <FORMULA>
C25H30O11

> <MOLECULAR_WEIGHT>
506.504

> <EXACT_MASS>
506.178811786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20129779222687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-2-methyl-1-[(2S,4Z)-5-oxo-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.3035891

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211124009073993

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39788018911217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511400438

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
125.1735

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-methyl-1-[(2S,4Z)-5-oxo-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
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    3.9005    3.4181   -1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4541    4.7346   -4.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8613    0.3078   -3.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9052    6.0033   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    6.3623   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    3.6771   -3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    4.2201   -5.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    2.6223   -5.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2956    1.2369   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.2081   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
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  2  1  2  3
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 27 60  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      -2.217  -4.963   1.896  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.313  -3.630   1.735  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.449  -3.035   0.946  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.303  -2.679   2.366  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.039  -1.811   3.251  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.540  -1.634   4.493  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.496  -2.102   4.923  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.402  -0.758   5.311  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.527  -0.177   4.864  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.365   0.710   5.681  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.616   0.465   7.038  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.442   1.321   7.772  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.027   2.417   7.150  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.824   3.224   7.904  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.805   2.670   5.801  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.979   1.812   5.068  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.508  -1.855   1.327  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.651  -1.077   1.921  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.792   0.003   0.910  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.925   0.648   0.594  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.111   1.718  -0.435  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.146   1.264  -1.307  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.375   2.189  -2.376  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.901   3.418  -1.876  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.150   4.367  -2.922  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.606   5.694  -2.300  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.678   6.739  -3.264  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.211   3.820  -3.894  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.454   4.735  -4.968  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.741   2.478  -4.458  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.784   1.926  -5.277  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.387   1.520  -3.325  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.861   0.308  -3.889  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.549   0.198   0.309  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.919   1.133  -0.374  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.324  -0.855   0.690  0.00  0.00           O+0
HETATM   37  H   UNK     0      -2.943  -5.642   1.457  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.418  -5.416   2.476  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.201  -3.788   0.685  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.959  -2.256   1.521  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.085  -2.603   0.009  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.580  -3.284   2.929  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.036  -0.602   6.320  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.862  -0.323   3.839  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.186  -0.398   7.540  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.632   1.129   8.824  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.160   3.942   7.341  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.261   3.520   5.304  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.811   2.018   4.013  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.142  -2.530   0.539  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.543  -1.700   2.037  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.405  -0.620   2.883  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.834   0.384   1.132  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.210   1.918  -1.016  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.425   2.641   0.066  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.425   2.362  -2.898  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.217   4.561  -3.469  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.585   5.587  -1.821  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.905   6.003  -1.517  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.105   6.362  -4.063  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.166   3.677  -3.372  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.971   4.220  -5.625  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.884   2.622  -5.128  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.504   1.006  -5.460  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.296   1.237  -2.779  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.532  -0.208  -3.125  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    5   17    2   42                                             
CONECT    5    6    4                                                       
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8    9    6   43                                                  
CONECT    9   10    8   44                                                  
CONECT   10   11   16    9                                                  
CONECT   11   12   10   45                                                  
CONECT   12   11   13   46                                                  
CONECT   13   15   14   12                                                  
CONECT   14   13   47                                                       
CONECT   15   16   13   48                                                  
CONECT   16   10   15   49                                                  
CONECT   17   36    4   18   50                                             
CONECT   18   19   17   51   52                                             
CONECT   19   34   18   20                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   54   55                                             
CONECT   22   21   23                                                       
CONECT   23   32   24   22   56                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   57                                             
CONECT   26   27   25   58   59                                             
CONECT   27   26   60                                                       
CONECT   28   29   30   25   61                                             
CONECT   29   28   62                                                       
CONECT   30   31   32   28   63                                             
CONECT   31   30   64                                                       
CONECT   32   33   23   30   65                                             
CONECT   33   32   66                                                       
CONECT   34   36   19   35                                                  
CONECT   35   34                                                            
CONECT   36   17   34                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   23                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -2.2166   -4.9627    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -3.6303    1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5270   -0.1773    4.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    0.7101    5.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    0.4652    7.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419    1.3211    7.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0266    2.4165    7.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7838    1.9261   -5.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869    1.5195   -3.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8613    0.3078   -3.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    0.1978    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    1.1326   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -0.8549    0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4183   -5.4163    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -3.7880    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -2.2564    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -2.6027    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0361   -0.6015    6.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6320    1.1290    8.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2607    3.5201    5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115    2.0185    4.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -2.5302    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.6999    2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1051    6.3623   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    3.6771   -3.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8843    2.6223   -5.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    1.0056   -5.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    1.2369   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.2081   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
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 20 53  1  0
 21 54  1  0
 21 55  1  0
 27 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₁₁

Average Mass

506.5040 Da

Monoisotopic Mass

506.17881 Da

IUPAC Name

(1S)-2-methyl-1-[(2S,4Z)-5-oxo-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(1S)-2-methyl-1-[(2S,4Z)-5-oxo-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)oxolan-2-yl]prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]2([H])OC(=O)\C(=C(\[H])C([H])([H])O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C2([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C25H30O11/c1-13(2)23(36-19(28)8-5-14-3-6-16(27)7-4-14)17-11-15(24(32)34-17)9-10-33-25-22(31)21(30)20(29)18(12-26)35-25/h3-9,17-18,20-23,25-27,29-31H,1,10-12H2,2H3/b8-5+,15-9-/t17-,18-,20-,21+,22-,23-,25-/m0/s1

InChI Key

YIAMHLDJJPJHOO-DICPUZFWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Spiraea prunifolia	Plant	KNApSAcK
Spiraea prunifolia var. simpliciflora	JEOL database	Oh, H., et al, J. Nat. Prod. 64, 942 (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	0.75	ALOGPS
logP	1.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.17 m³·mol⁻¹	ChemAxon
Polarizability	52.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

Oh, H., et al. (2001). Oh, H., et al, J. Nat. Prod. 64, 942 (2001). J. Nat. Prod..

Showing NP-Card for Prunioside A (NP0025799)

MOL for NP0025799 (Prunioside A)

3D MOL for NP0025799 (Prunioside A)

3D SDF for NP0025799 (Prunioside A)

3D-SDF for NP0025799 (Prunioside A)

PDB for NP0025799 (Prunioside A)

3D PDB for NP0025799 (Prunioside A)

SMILES for NP0025799 (Prunioside A)

INCHI for NP0025799 (Prunioside A)

Structure for NP0025799 (Prunioside A)

3D Structure for NP0025799 (Prunioside A)