NP-MRD: Showing NP-Card for scorzodihydrostilbene D (NP0034320)

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Record Information

Version

2.0

Created at

2021-06-20 18:04:58 UTC

Updated at

2021-06-30 00:04:38 UTC

NP-MRD ID

NP0034320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scorzodihydrostilbene D

Provided By

JEOL Database JEOL Logo

Description

scorzodihydrostilbene D is found in Scorzonera radiata. scorzodihydrostilbene D was first documented in 2009 (Wang, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120053D          

 64 66  0  0  0  0            999 V2000
    4.9480    2.1424   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.9849   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.2059   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.2204   -1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    0.2978   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    1.3589   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 32  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120053D          

 64 66  0  0  0  0            999 V2000
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    1.5338   -2.1726    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4786    1.5659    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9987   -2.8248    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
  7  8  1  0  0  0  0
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 15 16  1  0  0  0  0
  9 27  1  0  0  0  0
 12 21  1  0  0  0  0
 27 25  2  0  0  0  0
 21 19  1  0  0  0  0
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 19 17  1  0  0  0  0
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 10  9  2  0  0  0  0
 31  6  2  0  0  0  0
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 28 30  2  0  0  0  0
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 32 33  1  0  0  0  0
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  1 35  1  0  0  0  0
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  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034320

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O10/c1-12(26)20-14(6-4-13-5-8-17(31-2)18(10-13)32-3)16(9-7-15(20)27)33-24-23(30)22(29)21(28)19(11-25)34-24/h5,7-10,19,21-25,27-30H,4,6,11H2,1-3H3/t19-,21-,22+,23-,24-/m0/s1

> <INCHI_KEY>
PINFMINPJPEGSH-PJKILVJMSA-N

> <FORMULA>
C24H30O10

> <MOLECULAR_WEIGHT>
478.494

> <EXACT_MASS>
478.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.05627517533469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}ethan-1-one

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.526714758666666

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20098375547773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.55557821837093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448719002

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
119.83160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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    3.0390   -0.6127   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2237    4.8764    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 32  2  0
 17 18  1  0
  3  2  1  0
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 31  6  2  0
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 28 30  2  0
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  2  1  1  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
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       4.948   2.142  -0.490  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.117   0.985  -0.515  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.850   1.206  -1.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   0.220  -1.879  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.114   0.298  -2.425  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.269   1.359  -2.088  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.127   1.432  -2.667  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.248   0.965  -1.722  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.253  -0.531  -1.439  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.573  -1.034  -0.304  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.015  -0.095   0.520  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.183  -0.504   1.615  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.014  -1.113   1.120  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.970  -1.440   2.127  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.169  -2.106   1.437  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.170  -2.466   2.387  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.405  -0.194   2.915  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.279  -0.509   4.008  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.167   0.475   3.507  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.529   1.702   4.165  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.126   0.768   2.434  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.054   1.278   3.085  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.528  -2.412  -0.066  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.163  -3.305  -0.929  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.861  -2.822  -2.030  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.483  -3.706  -2.868  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.918  -1.446  -2.288  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.707  -0.975  -3.456  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.160  -1.370  -3.528  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.185  -0.274  -4.319  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.724   2.338  -1.189  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.008   2.268  -0.629  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.485   3.150   0.305  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.670   4.264   0.643  0.00  0.00           C+0
HETATM   35  H   UNK     0       5.981   1.809  -0.629  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.718   2.848  -1.296  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.891   2.629   0.488  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.039  -0.613  -2.141  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.775  -0.480  -3.106  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.320   2.476  -2.947  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.147   0.871  -3.607  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.217   1.247  -2.153  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.206   1.528  -0.781  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.736  -1.207   2.251  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.534  -2.173   2.819  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.614  -1.436   0.696  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.843  -3.008   0.908  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.884  -2.897   1.879  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.933   0.517   2.269  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.911  -1.182   3.667  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.733  -0.156   4.293  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.339   1.482   4.669  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.479   1.566   1.776  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.724   1.984   3.677  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.999  -2.825   0.786  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.107  -4.369  -0.717  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.260  -4.614  -2.603  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.516  -1.763  -2.572  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.296  -2.123  -4.308  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.755  -0.483  -3.763  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.038   3.136  -0.924  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.742   3.944   1.127  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.465   4.885  -0.236  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.224   4.876   1.361  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3   32    2    4                                                  
CONECT    4    5    3   38                                                  
CONECT    5    6    4   39                                                  
CONECT    6    7   31    5                                                  
CONECT    7    6    8   40   41                                             
CONECT    8    7    9   42   43                                             
CONECT    9    8   27   10                                                  
CONECT   10   23    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   21   13   11   44                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   45                                             
CONECT   15   16   14   46   47                                             
CONECT   16   15   48                                                       
CONECT   17   18   19   14   49                                             
CONECT   18   17   50                                                       
CONECT   19   20   21   17   51                                             
CONECT   20   19   52                                                       
CONECT   21   22   12   19   53                                             
CONECT   22   21   54                                                       
CONECT   23   24   10   55                                                  
CONECT   24   25   23   56                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   57                                                       
CONECT   27    9   25   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   58   59   60                                             
CONECT   30   28                                                            
CONECT   31   32    6   61                                                  
CONECT   32    3   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   62   63   64                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   34                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
    4.9480    2.1424   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.9849   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.2059   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.2204   -1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    0.2978   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    1.3589   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    1.4319   -2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.9645   -1.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -0.5307   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -1.0341   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.0949    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -0.5037    1.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0144   -1.1130    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -1.4398    2.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1687   -2.1059    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -2.4658    2.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -0.1939    2.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2792   -0.5095    4.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    0.4751    3.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5288    1.7025    4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    0.7675    2.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0536    1.2782    3.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -2.4118   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -3.3053   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.8222   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -3.7061   -2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -1.4456   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.9754   -3.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -1.3697   -3.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853   -0.2742   -4.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    2.3381   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    2.2678   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    3.1495    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    4.2641    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813    1.8092   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    2.8484   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    2.6288    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -0.6127   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.4804   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    2.4759   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.8713   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.2472   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.5284   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -1.2069    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -2.1726    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -1.4357    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -3.0082    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -2.8967    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    0.5170    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -1.1822    3.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -0.1559    4.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    1.4815    4.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.5659    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    1.9835    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.8248    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -4.3690   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -4.6144   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -1.7631   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963   -2.1232   -4.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548   -0.4825   -3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.1363   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    3.9443    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    4.8854   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    4.8764    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 32  2  0
 17 18  1  0
  3  2  1  0
 19 20  1  0
  6  7  1  0
 21 22  1  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
  9 27  1  0
 12 21  1  0
 27 25  2  0
 21 19  1  0
 25 24  1  0
 32 31  1  0
 24 23  2  0
 19 17  1  0
 23 10  1  0
 10  9  2  0
 31  6  2  0
 27 28  1  0
 17 14  1  0
 28 29  1  0
  6  5  1  0
 28 30  2  0
 14 13  1  0
 10 11  1  0
 25 26  1  0
  5  4  2  0
 32 33  1  0
 13 12  1  0
 33 34  1  0
  4  3  1  0
  2  1  1  0
 12 11  1  0
 14 15  1  0
 12 44  1  1
 17 49  1  6
 18 50  1  0
 19 51  1  1
 20 52  1  0
 21 53  1  6
 22 54  1  0
 15 46  1  0
 15 47  1  0
 14 45  1  1
 16 48  1  0
 31 61  1  0
  5 39  1  0
  4 38  1  0
  7 40  1  0
  7 41  1  0
 26 57  1  0
  8 42  1  0
  8 43  1  0
 24 56  1  0
 23 55  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₁₀

Average Mass

478.4940 Da

Monoisotopic Mass

478.18390 Da

IUPAC Name

1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}ethan-1-one

Traditional Name

1-{2-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}ethanone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])[H])C(=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C24H30O10/c1-12(26)20-14(6-4-13-5-8-17(31-2)18(10-13)32-3)16(9-7-15(20)27)33-24-23(30)22(29)21(28)19(11-25)34-24/h5,7-10,19,21-25,27-30H,4,6,11H2,1-3H3/t19-,21-,22+,23-,24-/m0/s1

InChI Key

PINFMINPJPEGSH-PJKILVJMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Scorzonera radiata	JEOL database	Wang, Y., et al, J. Nat. Prod. 72, 671 (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	0.83	ALOGPS
logP	1.53	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.83 m³·mol⁻¹	ChemAxon
Polarizability	48.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wang, Y., et al. (2009). Wang, Y., et al, J. Nat. Prod. 72, 671 (2009). J. Nat. Prod..

Showing NP-Card for scorzodihydrostilbene D (NP0034320)

MOL for NP0034320 (scorzodihydrostilbene D)

3D MOL for NP0034320 (scorzodihydrostilbene D)

3D SDF for NP0034320 (scorzodihydrostilbene D)

3D-SDF for NP0034320 (scorzodihydrostilbene D)

PDB for NP0034320 (scorzodihydrostilbene D)

3D PDB for NP0034320 (scorzodihydrostilbene D)

SMILES for NP0034320 (scorzodihydrostilbene D)

INCHI for NP0034320 (scorzodihydrostilbene D)

Structure for NP0034320 (scorzodihydrostilbene D)

3D Structure for NP0034320 (scorzodihydrostilbene D)