NP-MRD: Showing NP-Card for pycnanthulignene D (NP0035110)

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Record Information

Version

1.0

Created at

2021-06-20 18:38:51 UTC

Updated at

2021-06-30 00:05:54 UTC

NP-MRD ID

NP0035110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pycnanthulignene D

Provided By

JEOL Database JEOL Logo

Description

4-{4,9-Dimethoxy-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxol-5-yl}phenol belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. pycnanthulignene D is found in Pycnanthus angolensis. It was first documented in 2010 (Nono, E. C. N., et al.). Based on a literature review very few articles have been published on 4-{4,9-dimethoxy-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxol-5-yl}phenol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120383D          

 46 49  0  0  0  0            999 V2000
   -0.7853   -2.9457    5.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -2.8460    3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -2.0573    2.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -1.2921    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.5436    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.5215    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.2910   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -0.2054   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.2575    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.2846   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.5337   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4813    1.5298   -3.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.8677   -4.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.5146   -5.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4796   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.1790   -2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -2.0521   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -2.0718   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -2.8363    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -3.7017    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -2.8016    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -2.0368    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.1599    2.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.2173    3.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0226   -1.1532    4.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1448   -3.4034    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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  1 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
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   -1.4614   -2.8460    3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2260   -1.2921    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120383D          

 46 49  0  0  0  0            999 V2000
   -0.7853   -2.9457    5.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -2.8460    3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 15 35  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=C([H])C2=C1C(OC([H])([H])[H])=C1OC([H])([H])OC1=C2OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-11-9-15-17(16(12(11)2)13-5-7-14(22)8-6-13)19(24-4)21-20(18(15)23-3)25-10-26-21/h5-9,22H,10H2,1-4H3

> <INCHI_KEY>
KUPJJHGRWKAFQW-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.386

> <EXACT_MASS>
352.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.179170086292885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4,9-dimethoxy-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxol-5-yl}phenol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.641116328

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.80332418617174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.407822732111631

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
98.401

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pycnanthulignene D

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.7853   -2.9457    5.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -2.8460    3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -2.0573    2.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -1.2921    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0405   -0.5215    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.2910   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1721   -1.2575    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.2846   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -0.5337   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.8277   -2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    1.5298   -3.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    0.8677   -4.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.5146   -5.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.4796   -4.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.1790   -2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -2.0521   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -2.0718   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -2.8363    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -3.7017    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -2.8016    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -2.0368    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    0.1599    2.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.2173    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -1.1532    4.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -1.9824    5.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -3.3649    5.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -3.6410    5.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7674   -1.2954   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.1031   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0659   -0.9842   -4.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.2336   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -2.7832   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -2.3560   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -1.0816   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945   -3.0785    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -4.3527    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -4.3553   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -3.4034    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.6818    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.6690    3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
 23  9  2  0
 14 16  2  0
 23 22  1  0
 16 17  1  0
 17 11  2  0
  9 10  1  0
 20 21  1  0
 10 18  2  0
 14 15  1  0
  5  4  1  0
 18 20  1  0
 20 22  2  0
  5  6  2  0
 18 19  1  0
  6  9  1  0
  4 26  1  0
 26 25  1  0
 25 24  1  0
 24  5  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  0
 11 12  1  0
  6  7  1  0
 23  3  1  0
  7  8  1  0
 22 44  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 12 33  1  0
 13 34  1  0
 16 36  1  0
 17 37  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 15 35  1  0
 25 45  1  0
 25 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  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      -0.785  -2.946   5.130  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.461  -2.846   3.885  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.920  -2.057   2.898  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.226  -1.292   3.021  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.687  -0.544   1.969  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.041  -0.522   0.741  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.542   0.291  -0.246  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.777  -0.205  -0.763  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.172  -1.258   0.544  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.961  -1.285  -0.673  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.542  -0.534  -1.879  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.859   0.828  -2.027  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.481   1.530  -3.175  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.790   0.868  -4.184  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.400   1.515  -5.319  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.472  -0.480  -4.065  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.847  -1.179  -2.917  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.166  -2.052  -0.752  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.982  -2.072  -2.029  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.563  -2.836   0.341  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.795  -3.702   0.312  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.802  -2.802   1.514  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.627  -2.037   1.657  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.815   0.160   2.284  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.007  -0.217   3.653  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.023  -1.153   4.119  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.767  -1.982   5.649  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.218  -3.365   5.006  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.352  -3.641   5.758  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.927   0.239  -1.751  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.767  -1.295  -0.879  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.615   0.103  -0.131  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.395   1.346  -1.234  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.732   2.582  -3.257  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.673   2.444  -5.250  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.066  -0.984  -4.862  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.596  -2.234  -2.829  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.548  -2.783  -2.738  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.023  -2.356  -1.850  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.035  -1.082  -2.491  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.694  -3.079   0.299  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.853  -4.353   1.191  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.785  -4.355  -0.567  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.145  -3.403   2.357  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.963   0.682   4.278  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.999  -0.669   3.759  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   23                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    9    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   30   31   32                                             
CONECT    9   23   10    6                                                  
CONECT   10    9   18   11                                                  
CONECT   11   17   10   12                                                  
CONECT   12   13   11   33                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   35                                                       
CONECT   16   14   17   36                                                  
CONECT   17   16   11   37                                                  
CONECT   18   10   20   19                                                  
CONECT   19   18   38   39   40                                             
CONECT   20   21   18   22                                                  
CONECT   21   20   41   42   43                                             
CONECT   22   23   20   44                                                  
CONECT   23    9   22    3                                                  
CONECT   24   25    5                                                       
CONECT   25   26   24   45   46                                             
CONECT   26    4   25                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
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    0.6874   -0.5436    1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5420    0.2910   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -0.2054   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7674   -1.2954   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.1031   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5480   -2.7832   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231   -2.3560   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -1.0816   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945   -3.0785    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -4.3527    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -4.3553   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448   -3.4034    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.6818    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.6690    3.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
  3  4  2  0
 13 14  1  0
 23  9  2  0
 14 16  2  0
 23 22  1  0
 16 17  1  0
 17 11  2  0
  9 10  1  0
 20 21  1  0
 10 18  2  0
 14 15  1  0
  5  4  1  0
 18 20  1  0
 20 22  2  0
  5  6  2  0
 18 19  1  0
  6  9  1  0
  4 26  1  0
 26 25  1  0
 25 24  1  0
 24  5  1  0
 10 11  1  0
  3  2  1  0
  2  1  1  0
 11 12  1  0
  6  7  1  0
 23  3  1  0
  7  8  1  0
 22 44  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 12 33  1  0
 13 34  1  0
 16 36  1  0
 17 37  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 15 35  1  0
 25 45  1  0
 25 46  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Mass

352.3860 Da

Monoisotopic Mass

352.13107 Da

IUPAC Name

4-{4,9-dimethoxy-6,7-dimethyl-2H-naphtho[2,3-d][1,3]dioxol-5-yl}phenol

Traditional Name

pycnanthulignene D

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=C([H])C2=C1C(OC([H])([H])[H])=C1OC([H])([H])OC1=C2OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H20O5/c1-11-9-15-17(16(12(11)2)13-5-7-14(22)8-6-13)19(24-4)21-20(18(15)23-3)25-10-26-21/h5-9,22H,10H2,1-4H3

InChI Key

KUPJJHGRWKAFQW-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Pycnanthus angolensis	JEOL database	Nono, E. C. N., et al, J. Nat. Prod. 73, 213 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Arylnaphthalene lignans

Sub Class

Not Available

Direct Parent

Arylnaphthalene lignans

Alternative Parents

Substituents

Arylnaphthalene lignan skeleton
Naphthalene
Benzodioxole
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Acetal
Ether
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	4.21	ALOGPS
logP	4.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.8	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	3	ChemAxon
Refractivity	98.4 m³·mol⁻¹	ChemAxon
Polarizability	38.18 Å³	ChemAxon
Number of Rings	4	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

58838795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46186378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nono, E. C. N., et al. (2010). Nono, E. C. N., et al, J. Nat. Prod. 73, 213 (2010). J. Nat. Prod..

Showing NP-Card for pycnanthulignene D (NP0035110)

MOL for NP0035110 (pycnanthulignene D)

3D MOL for NP0035110 (pycnanthulignene D)

3D SDF for NP0035110 (pycnanthulignene D)

3D-SDF for NP0035110 (pycnanthulignene D)

PDB for NP0035110 (pycnanthulignene D)

3D PDB for NP0035110 (pycnanthulignene D)

SMILES for NP0035110 (pycnanthulignene D)

INCHI for NP0035110 (pycnanthulignene D)

Structure for NP0035110 (pycnanthulignene D)

3D Structure for NP0035110 (pycnanthulignene D)