NP-MRD: Showing NP-Card for saurunarin (NP0043075)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:42 UTC

Updated at

2021-06-30 00:18:33 UTC

NP-MRD ID

NP0043075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

saurunarin

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3104951 belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. saurunarin is found in Saururus chinensis. It was first documented in 2014 (Tsai, W.-J., et al.). Based on a literature review very few articles have been published on CHEMBL3104951.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

 45 49  0  0  0  0            999 V2000
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    1.0163    2.3504    1.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0334    1.3387    0.8259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3692    1.2283   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.5950   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.4912   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1820    1.6389   -2.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9227    2.0934   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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M  END

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
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    1.0163    2.3504    1.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0334    1.3387    0.8259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3692    1.2283   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8710    0.4912   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102343D          

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    1.0163    2.3504    1.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0043075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(OC([H])([H])O2)C2=C1C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-10-5-13-14(21)7-17-20(25-9-24-17)19(13)18(11(10)2)12-3-4-15-16(6-12)23-8-22-15/h3-4,6-7,10-11,18,21H,5,8-9H2,1-2H3/t10-,11+,18+/m1/s1

> <INCHI_KEY>
UFGNCOLKCKXERC-DDBGAENHSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35259498228842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R,8S,9S)-9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,6H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-5-ol

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.363262897333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.052801252761302

> <JCHEM_PKA_STRONGEST_BASIC>
-4.43774826671517

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
90.7957

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S,9S)-9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,6H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.6132    3.7941    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    2.3504    1.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0334    1.3387    0.8259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3692    1.2283   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.5950   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.4912   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.0244   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    1.6389   -2.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.7567   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    2.0934   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    1.6944   -5.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    1.0145   -4.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -0.0253    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -0.3445    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.6483    3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -1.9445    4.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.6258    2.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -2.2692    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.0133    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.8851   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.2049   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -3.0825    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.6899    3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.1213    3.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0133    3.1089    3.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    4.5105    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    4.0552    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    3.9398    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.1996    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.7600    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    0.1727   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.0054   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.2405   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.0272   -5.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    2.5886   -5.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -2.8681    4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -3.6238    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -2.6467   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -2.1215   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    0.5355    4.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.5536    2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    2.2413    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.8453    4.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    3.1136    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    4.1273    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 14  2  0
  2  3  1  0
 17 18  1  0
  3  4  1  0
 14 15  1  0
  4  9  2  0
  9  8  1  0
 18 22  1  0
  7  6  1  0
 22 21  1  0
  6  5  2  0
  5  4  1  0
 21 20  1  0
 15 16  1  0
 20 19  1  0
 24 25  1  0
 15 17  2  0
  3 13  1  0
  7  8  2  0
 14 23  1  0
 19 18  2  0
 23 24  1  0
 19 13  1  0
 24  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  1
  2 29  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  6
  9 33  1  0
  6 32  1  0
  5 31  1  0
 16 36  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 11 34  1  0
 11 35  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       0.613   3.794   1.161  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.016   2.350   1.505  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.033   1.339   0.826  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.369   1.228  -0.667  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.561   0.595  -1.101  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.871   0.491  -2.461  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.978   1.024  -3.364  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.182   1.639  -2.957  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.516   1.757  -1.625  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.923   2.093  -4.004  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.094   1.694  -5.115  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.115   1.014  -4.717  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.051  -0.025   1.499  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.690  -0.345   2.656  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.616  -1.648   3.202  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.387  -1.944   4.293  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.218  -2.626   2.663  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.975  -2.269   1.571  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.902  -1.013   1.011  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.759  -0.885  -0.042  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.328  -2.205  -0.110  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.858  -3.083   0.932  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.574   0.690   3.303  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.087   2.121   3.032  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.013   3.109   3.749  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.364   4.511   1.508  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.347   4.055   1.619  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.524   3.940   0.080  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.030   2.200   1.107  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.978   1.760   0.926  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.249   0.173  -0.371  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.781   0.005  -2.794  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.442   2.240  -1.335  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.674   1.027  -5.763  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.180   2.589  -5.687  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.228  -2.868   4.548  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.291  -3.624   3.075  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.078  -2.647  -1.082  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.418  -2.122  -0.033  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.591   0.536   4.389  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.599   0.554   2.933  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.079   2.241   3.456  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.119   2.845   4.807  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.012   3.114   3.300  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.615   4.127   3.713  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   24   29                                             
CONECT    3    2    4   13   30                                             
CONECT    4    3    9    5                                                  
CONECT    5    6    4   31                                                  
CONECT    6    7    5   32                                                  
CONECT    7    6    8   12                                                  
CONECT    8    9    7   10                                                  
CONECT    9    4    8   33                                                  
CONECT   10    8   11                                                       
CONECT   11   10   12   34   35                                             
CONECT   12   11    7                                                       
CONECT   13   14    3   19                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   36                                                       
CONECT   17   18   15   37                                                  
CONECT   18   17   22   19                                                  
CONECT   19   20   18   13                                                  
CONECT   20   21   19                                                       
CONECT   21   22   20   38   39                                             
CONECT   22   18   21                                                       
CONECT   23   14   24   40   41                                             
CONECT   24   25   23    2   42                                             
CONECT   25   24   43   44   45                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
    0.6132    3.7941    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    2.3504    1.5047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0334    1.3387    0.8259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3692    1.2283   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.5950   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.4912   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.0244   -3.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    1.6389   -2.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    1.7567   -1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    2.0934   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    1.6944   -5.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    1.0145   -4.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -0.0253    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -0.3445    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -1.6483    3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -1.9445    4.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.6258    2.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -2.2692    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.0133    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.8851   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.2049   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -3.0825    0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    0.6899    3.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.1213    3.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0133    3.1089    3.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    4.5105    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    4.0552    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    3.9398    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.1996    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    1.7600    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    0.1727   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.0054   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.2405   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.0272   -5.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    2.5886   -5.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -2.8681    4.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -3.6238    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -2.6467   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -2.1215   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    0.5355    4.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.5536    2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    2.2413    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.8453    4.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124    3.1136    3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    4.1273    3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 13 14  2  0
  2  3  1  0
 17 18  1  0
  3  4  1  0
 14 15  1  0
  4  9  2  0
  9  8  1  0
 18 22  1  0
  7  6  1  0
 22 21  1  0
  6  5  2  0
  5  4  1  0
 21 20  1  0
 15 16  1  0
 20 19  1  0
 24 25  1  0
 15 17  2  0
  3 13  1  0
  7  8  2  0
 14 23  1  0
 19 18  2  0
 23 24  1  0
 19 13  1  0
 24  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 17 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  1
  2 29  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  6
  9 33  1  0
  6 32  1  0
  5 31  1  0
 16 36  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 11 34  1  0
 11 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Mass

340.3750 Da

Monoisotopic Mass

340.13107 Da

IUPAC Name

(7R,8S,9S)-9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,6H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-5-ol

Traditional Name

(7R,8S,9S)-9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,6H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-5-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(OC([H])([H])O2)C2=C1C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H]

InChI Identifier

InChI=1S/C20H20O5/c1-10-5-13-14(21)7-17-20(25-9-24-17)19(13)18(11(10)2)12-3-4-15-16(6-12)23-8-22-15/h3-4,6-7,10-11,18,21H,5,8-9H2,1-2H3/t10-,11+,18+/m1/s1

InChI Key

UFGNCOLKCKXERC-DDBGAENHSA-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 aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Tetralin
Benzodioxole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	3.58	ALOGPS
logP	4.36	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.8 m³·mol⁻¹	ChemAxon
Polarizability	36.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

31128879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76331996

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 saurunarin (NP0043075)

MOL for NP0043075 (saurunarin)

3D MOL for NP0043075 (saurunarin)

3D SDF for NP0043075 (saurunarin)

3D-SDF for NP0043075 (saurunarin)

PDB for NP0043075 (saurunarin)

3D PDB for NP0043075 (saurunarin)

SMILES for NP0043075 (saurunarin)

INCHI for NP0043075 (saurunarin)

Structure for NP0043075 (saurunarin)

3D Structure for NP0043075 (saurunarin)