NP-MRD: Showing NP-Card for saurufurin A (NP0043073)

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Record Information

Version

2.0

Created at

2021-06-21 00:34:37 UTC

Updated at

2021-06-30 00:18:33 UTC

NP-MRD ID

NP0043073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

saurufurin A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3104942 belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. saurufurin A is found in Saururus chinensis. saurufurin A was first documented in 2014 (Tsai, W.-J., et al.). Based on a literature review very few articles have been published on CHEMBL3104942.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

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     RDKit          3D

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  3 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 23  2  0  0  0  0
 21 14  1  0  0  0  0
 23 22  1  0  0  0  0
 22  5  2  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  2  0  0  0  0
 24 25  1  0  0  0  0
 11  9  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  9 10  1  0  0  0  0
 16 43  1  0  0  0  0
 13 42  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
  9 36  1  1  0  0  0
  7 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  4 29  1  0  0  0  0
 23 48  1  0  0  0  0
 22 47  1  0  0  0  0
 18 44  1  0  0  0  0
 25 49  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-12(6-14-4-5-16(21)18(8-14)23-3)13(2)7-15-9-19-20(10-17(15)22)25-11-24-19/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3/t12-,13+/m0/s1

> <INCHI_KEY>
DIADZLCOROOTGN-QWHCGFSZSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.407

> <EXACT_MASS>
344.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.36248290293136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2R,3S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2H-1,3-benzodioxol-5-ol

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.831215589333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.468907117599372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.831122877908937

> <JCHEM_PKA_STRONGEST_BASIC>
-4.50516429512354

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
94.88730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2R,3S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2H-1,3-benzodioxol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.8006   -0.5645   -5.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -1.1503   -5.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -1.5543   -4.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -1.4556   -3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -1.9083   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.7976   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.7364   -0.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6736    0.6764   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.8038    1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8009   -0.5868    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -2.1145    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.4059    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -3.4467    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -3.6766    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529   -2.9274    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -1.9074    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -1.6543    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.6604    2.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -3.3162    0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -4.3935   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768   -4.6292   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.4638   -3.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.5665   -4.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -2.1130   -5.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -2.2240   -6.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.3523   -4.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.2930   -6.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.2787   -4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -1.0268   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -1.5822   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -2.7910   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -0.9015   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    1.4367   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    0.7960   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.8908   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.0259    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.5599    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.3918    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.3636    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.0727    2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -2.9654    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -4.0570   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -1.3379    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.2391    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -4.1541   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -5.3111   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.8185   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.9953   -4.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.8519   -7.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 16 15  1  0
  7  8  1  0
 13 12  2  0
  7  6  1  0
  6  5  1  0
 12 17  1  0
  5  4  1  0
 15 19  1  0
  4  3  2  0
 19 20  1  0
  3 24  1  0
 20 21  1  0
 24 23  2  0
 21 14  1  0
 23 22  1  0
 22  5  2  0
 17 16  2  0
 17 18  1  0
 12 11  1  0
  3  2  1  0
 14 15  2  0
 24 25  1  0
 11  9  1  0
  2  1  1  0
 14 13  1  0
  9 10  1  0
 16 43  1  0
 13 42  1  0
 20 45  1  0
 20 46  1  0
 11 40  1  0
 11 41  1  0
  9 36  1  1
  7 32  1  1
  8 33  1  0
  8 34  1  0
  8 35  1  0
  6 30  1  0
  6 31  1  0
  4 29  1  0
 23 48  1  0
 22 47  1  0
 18 44  1  0
 25 49  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.801  -0.565  -5.532  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.575  -1.150  -5.954  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.715  -1.554  -4.964  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.935  -1.456  -3.589  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.963  -1.908  -2.677  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.203  -1.798  -1.186  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.322  -0.736  -0.489  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.674   0.676  -0.986  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.386  -0.804   1.071  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.801  -0.587   1.625  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.185  -2.115   1.670  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.624  -2.406   1.307  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.913  -3.447   0.408  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.231  -3.677   0.075  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.253  -2.927   0.605  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.018  -1.907   1.501  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.689  -1.654   1.849  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.400  -0.660   2.743  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.473  -3.316   0.146  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.099  -4.394  -0.739  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.677  -4.629  -0.787  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.230  -2.464  -3.163  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.455  -2.567  -4.534  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.515  -2.113  -5.417  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.271  -2.224  -6.760  0.00  0.00           O+0
HETATM   26  H   UNK     0       3.624   0.352  -4.960  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.367  -0.293  -6.428  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.403  -1.279  -4.961  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.851  -1.027  -3.197  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.264  -1.582  -1.005  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.027  -2.791  -0.759  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.724  -0.902  -0.780  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.115   1.437  -0.430  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.414   0.796  -2.043  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.742   0.891  -0.881  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.227   0.026   1.448  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.782  -0.560   2.720  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.480  -1.392   1.328  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.225   0.364   1.289  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.120  -2.073   2.766  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.448  -2.965   1.388  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.128  -4.057  -0.027  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.845  -1.338   1.906  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.229  -0.239   3.023  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.449  -4.154  -1.749  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.596  -5.311  -0.403  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.995  -2.818  -2.475  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.378  -2.995  -4.912  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.066  -1.852  -7.188  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   24    2                                                  
CONECT    4    5    3   29                                                  
CONECT    5    6    4   22                                                  
CONECT    6    7    5   30   31                                             
CONECT    7    9    8    6   32                                             
CONECT    8    7   33   34   35                                             
CONECT    9    7   11   10   36                                             
CONECT   10    9   37   38   39                                             
CONECT   11   12    9   40   41                                             
CONECT   12   13   17   11                                                  
CONECT   13   12   14   42                                                  
CONECT   14   21   15   13                                                  
CONECT   15   16   19   14                                                  
CONECT   16   15   17   43                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   44                                                       
CONECT   19   15   20                                                       
CONECT   20   19   21   45   46                                             
CONECT   21   20   14                                                       
CONECT   22   23    5   47                                                  
CONECT   23   24   22   48                                                  
CONECT   24    3   23   25                                                  
CONECT   25   24   49                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
    3.8006   -0.5645   -5.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -1.1503   -5.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -1.5543   -4.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -1.4556   -3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -1.9083   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.7976   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.7364   -0.4892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6736    0.6764   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.8038    1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8009   -0.5868    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845   -2.1145    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -2.4059    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -3.4467    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -3.6766    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529   -2.9274    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -1.9074    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -1.6543    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.6604    2.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -3.3162    0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -4.3935   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768   -4.6292   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.4638   -3.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.5665   -4.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -2.1130   -5.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -2.2240   -6.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.3523   -4.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.2930   -6.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032   -1.2787   -4.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -1.0268   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -1.5822   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -2.7910   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -0.9015   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    1.4367   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    0.7960   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    0.8908   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.0259    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.5599    2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -1.3918    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.3636    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -2.0727    2.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -2.9654    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -4.0570   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -1.3379    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.2391    3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -4.1541   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -5.3111   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -2.8185   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.9953   -4.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.8519   -7.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 16 15  1  0
  7  8  1  0
 13 12  2  0
  7  6  1  0
  6  5  1  0
 12 17  1  0
  5  4  1  0
 15 19  1  0
  4  3  2  0
 19 20  1  0
  3 24  1  0
 20 21  1  0
 24 23  2  0
 21 14  1  0
 23 22  1  0
 22  5  2  0
 17 16  2  0
 17 18  1  0
 12 11  1  0
  3  2  1  0
 14 15  2  0
 24 25  1  0
 11  9  1  0
  2  1  1  0
 14 13  1  0
  9 10  1  0
 16 43  1  0
 13 42  1  0
 20 45  1  0
 20 46  1  0
 11 40  1  0
 11 41  1  0
  9 36  1  1
  7 32  1  1
  8 33  1  0
  8 34  1  0
  8 35  1  0
  6 30  1  0
  6 31  1  0
  4 29  1  0
 23 48  1  0
 22 47  1  0
 18 44  1  0
 25 49  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Mass

344.4070 Da

Monoisotopic Mass

344.16237 Da

IUPAC Name

6-[(2R,3S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2H-1,3-benzodioxol-5-ol

Traditional Name

6-[(2R,3S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2H-1,3-benzodioxol-5-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1O[H]

InChI Identifier

InChI=1S/C20H24O5/c1-12(6-14-4-5-16(21)18(8-14)23-3)13(2)7-15-9-19-20(10-17(15)22)25-11-24-19/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3/t12-,13+/m0/s1

InChI Key

DIADZLCOROOTGN-QWHCGFSZSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saururus chinensis	JEOL database	Tsai, W.-J., et al, J. Nat. Prod. 77, 125 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Methoxyphenol
Benzodioxole
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.27	ALOGPS
logP	4.83	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.89 m³·mol⁻¹	ChemAxon
Polarizability	37.36 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31128871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76324773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsai, W.-J., et al. (2014). Tsai, W.-J., et al, J. Nat. Prod. 77, 125 (2014). J. Nat. Prod..

Showing NP-Card for saurufurin A (NP0043073)

MOL for NP0043073 (saurufurin A)

3D MOL for NP0043073 (saurufurin A)

3D SDF for NP0043073 (saurufurin A)

3D-SDF for NP0043073 (saurufurin A)

PDB for NP0043073 (saurufurin A)

3D PDB for NP0043073 (saurufurin A)

SMILES for NP0043073 (saurufurin A)

INCHI for NP0043073 (saurufurin A)

Structure for NP0043073 (saurufurin A)

3D Structure for NP0043073 (saurufurin A)