NP-MRD: Showing NP-Card for 2''-O-(2'''-methylbutyryl)orientin (NP0027311)

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Record Information

Version

2.0

Created at

2021-06-19 18:58:18 UTC

Updated at

2021-06-29 23:53:21 UTC

NP-MRD ID

NP0027311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2''-O-(2'''-methylbutyryl)orientin

Provided By

JEOL Database JEOL Logo

Description

2''-O-(2'''-methylbutyryl)orientin is found in Trollius ledebouri. 2''-O-(2'''-methylbutyryl)orientin was first documented in 2004 (Zou, J.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120583D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120583D          

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    4.9267    3.3654    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9035   -0.4047    3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.4774    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -1.6729    2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -2.9748    2.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -4.0957    2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9292    1.1712   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    3.2390   -4.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    3.5302   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.0534   -4.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    3.4688   -4.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    3.0642   -5.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    2.0043   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    0.5580   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5596    5.7010   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.0470    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.5793    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -1.1954    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.1316    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -5.0877    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -5.7880    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -3.3575    3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -0.5260    3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    3.0313    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    0.8229    3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    1.7319    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    2.9053    3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.0153    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    0.2644   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    2.0968   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.1927   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0  0  0  0
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 13 14  2  0  0  0  0
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 10 30  1  0  0  0  0
 16 14  1  0  0  0  0
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  8  7  1  0  0  0  0
 33 34  1  0  0  0  0
  8  9  1  0  0  0  0
  7  5  1  0  0  0  0
 16 17  1  0  0  0  0
 30 29  1  0  0  0  0
 29 20  1  0  0  0  0
 20 19  2  0  0  0  0
 19 17  1  0  0  0  0
  8 37  1  0  0  0  0
 17 18  2  0  0  0  0
  5  3  1  0  0  0  0
 14 15  1  0  0  0  0
 35 37  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
 21 28  2  0  0  0  0
 35 32  1  0  0  0  0
 28 26  1  0  0  0  0
  3  4  1  0  0  0  0
 26 24  2  0  0  0  0
 32 31  1  0  0  0  0
 24 23  1  0  0  0  0
  3  2  1  0  0  0  0
 23 22  2  0  0  0  0
 22 21  1  0  0  0  0
 31  9  1  0  0  0  0
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  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 13 11  1  0  0  0  0
 26 27  1  0  0  0  0
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  9 49  1  6  0  0  0
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  8 48  1  1  0  0  0
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 12 50  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])=C(O2)C1=C([H])C(O[H])=C(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O12/c1-3-10(2)26(35)38-25-22(34)21(33)18(9-27)37-24(25)20-15(31)7-14(30)19-16(32)8-17(36-23(19)20)11-4-5-12(28)13(29)6-11/h4-8,10,18,21-22,24-25,27-31,33-34H,3,9H2,1-2H3/t10-,18+,21+,22-,24-,25+/m0/s1

> <INCHI_KEY>
IXJHFORJGDOBHK-HYALZXKESA-N

> <FORMULA>
C26H28O12

> <MOLECULAR_WEIGHT>
532.498

> <EXACT_MASS>
532.158076342

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.84119829627847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.7750191076666648

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.997049455463574

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172387048480842

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791932576422955

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
130.967

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
    3.4697    1.9552   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2640    2.6239   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.1712   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0215    3.5302   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 50  1  0
 25 56  1  0
 27 57  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       3.470   1.955  -2.380  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.441   2.739  -3.185  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.326   1.847  -3.752  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.383   2.643  -4.650  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.521   1.165  -2.663  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.288  -0.037  -2.630  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.060   2.052  -1.746  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.612   1.503  -0.583  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.497   2.543   0.557  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.947   2.735   1.006  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.631   3.929   0.723  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.984   4.918   0.035  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.957   4.123   1.111  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.627   3.114   1.793  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.927   3.365   2.140  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.977   1.914   2.084  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.664   0.826   2.793  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.830   0.943   3.155  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.904  -0.405   3.042  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.639  -0.477   2.607  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.799  -1.673   2.813  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.303  -2.975   2.636  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.480  -4.096   2.801  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.855  -3.913   3.138  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.711  -4.964   3.307  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.364  -2.630   3.308  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.680  -2.452   3.629  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.553  -1.514   3.151  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.987   0.547   1.945  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.650   1.723   1.692  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.273   2.167   1.706  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.676   2.059   1.400  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.414   1.768   2.712  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.122   2.802   3.658  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.906   0.958   0.366  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.289   0.861   0.014  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.093   1.238  -0.905  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.298   0.111  -1.779  0.00  0.00           O+0
HETATM   39  H   UNK     0       3.020   1.487  -1.500  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.264   2.624  -2.034  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.929   1.171  -2.990  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.958   3.239  -4.013  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.022   3.530  -2.553  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.787   1.053  -4.354  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.088   3.469  -4.105  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.923   3.064  -5.504  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.419   2.004  -5.037  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.134   0.558  -0.298  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.892   3.503   0.202  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.560   5.701  -0.016  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.484   5.047   0.889  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.276   2.579   2.619  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.409  -1.195   3.581  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.341  -3.132   2.348  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.895  -5.088   2.656  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.218  -5.788   3.149  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.045  -3.357   3.689  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.981  -0.526   3.297  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.026   3.031   1.027  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.083   0.823   3.152  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.497   1.732   2.568  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.151   2.905   3.634  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.607  -0.015   0.776  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.311   0.264  -0.763  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.515   2.097  -1.441  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.430  -0.193  -2.121  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42   43                                             
CONECT    3    5    4    2   44                                             
CONECT    4    3   45   46   47                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   37   48                                             
CONECT    9    8   31   10   49                                             
CONECT   10   11   30    9                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   50                                                       
CONECT   13   14   11   51                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   52                                                       
CONECT   16   14   30   17                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17   53                                                  
CONECT   20   29   19   21                                                  
CONECT   21   20   28   22                                                  
CONECT   22   23   21   54                                                  
CONECT   23   24   22   55                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   56                                                       
CONECT   26   28   24   27                                                  
CONECT   27   26   57                                                       
CONECT   28   21   26   58                                                  
CONECT   29   30   20                                                       
CONECT   30   10   16   29                                                  
CONECT   31   32    9                                                       
CONECT   32   35   31   33   59                                             
CONECT   33   34   32   60   61                                             
CONECT   34   33   62                                                       
CONECT   35   36   37   32   63                                             
CONECT   36   35   64                                                       
CONECT   37   38    8   35   65                                             
CONECT   38   37   66                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   19                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
    3.4697    1.9552   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    2.7385   -3.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.8469   -3.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3828    2.6430   -4.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.1655   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -0.0366   -2.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    2.0517   -1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.5032   -0.5833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4966    2.5428    0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9468    2.7347    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    3.9287    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    4.9182    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    4.1235    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    3.1140    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    3.3654    2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4796   -4.0957    2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -3.9125    3.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107   -4.9644    3.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6795   -2.4521    3.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -1.5143    3.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    0.5467    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.7230    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    2.1675    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764    2.0594    1.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4136    1.7682    2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    2.8018    3.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    0.9580    0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2887    0.8609    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    1.2380   -0.9045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2979    0.1112   -1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.4868   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    2.6239   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.1712   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    3.2390   -4.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    3.5302   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.0534   -4.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    3.4688   -4.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    3.0642   -5.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    2.0043   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    0.5580   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    3.5026    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    5.7010   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.0470    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.5793    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -1.1954    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.1316    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -5.0877    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0448   -3.3575    3.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -0.5260    3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    3.0313    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    0.8229    3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    1.7319    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    2.9053    3.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.0153    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    0.2644   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    2.0968   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.1927   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 37 38  1  0
 13 14  2  0
 11 10  2  0
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 16 14  1  0
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  2  1  1  0
 24 25  1  0
 13 11  1  0
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 32 33  1  0
  9 10  1  0
  9 49  1  6
 35 63  1  1
 36 64  1  0
 37 65  1  6
 38 66  1  0
  8 48  1  1
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  2 42  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
 13 51  1  0
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 15 52  1  0
 28 58  1  0
 23 55  1  0
 22 54  1  0
 12 50  1  0
 25 56  1  0
 27 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₂

Average Mass

532.4980 Da

Monoisotopic Mass

532.15808 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2S)-2-methylbutanoate

Traditional Name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C2=C1C(=O)C([H])=C(O2)C1=C([H])C(O[H])=C(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H28O12/c1-3-10(2)26(35)38-25-22(34)21(33)18(9-27)37-24(25)20-15(31)7-14(30)19-16(32)8-17(36-23(19)20)11-4-5-12(28)13(29)6-11/h4-8,10,18,21-22,24-25,27-31,33-34H,3,9H2,1-2H3/t10-,18+,21+,22-,24-,25+/m0/s1

InChI Key

IXJHFORJGDOBHK-HYALZXKESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Trollius ledebouri	JEOL database	Zou, J.-H., et al, J. Nat. Prod. 67, 664 (2004)

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	2.09	ALOGPS
logP	1.78	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	130.97 m³·mol⁻¹	ChemAxon
Polarizability	51.84 Å³	ChemAxon
Number of Rings	4	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

Zou, J.-H., et al. (2004). Zou, J.-H., et al, J. Nat. Prod. 67, 664 (2004). J. Nat. Prod..

Showing NP-Card for 2''-O-(2'''-methylbutyryl)orientin (NP0027311)

MOL for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

3D MOL for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

3D SDF for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

3D-SDF for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

PDB for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

3D PDB for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

SMILES for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

INCHI for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

Structure for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)

3D Structure for NP0027311 (2''-O-(2'''-methylbutyryl)orientin)