NP-MRD: Showing NP-Card for pycnanthulignene B (NP0035108)

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Record Information

Version

1.0

Created at

2021-06-20 18:38:46 UTC

Updated at

2021-06-30 00:05:54 UTC

NP-MRD ID

NP0035108

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pycnanthulignene B

Provided By

JEOL Database JEOL Logo

Description

Pycnanthuligenene B belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. pycnanthulignene B is found in Pycnanthus angolensis. It was first documented in 2021 (PMID: 34130356). Based on a literature review a significant number of articles have been published on Pycnanthuligenene B (PMID: 34130335) (PMID: 34130218) (PMID: 34130164) (PMID: 34130154).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120383D          

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M  END

     RDKit          3D

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 22 43  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 17 37  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2OC([H])([H])OC2=C([H])C(=C1[H])[C@@]1([H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-12-7-15-9-18(22-3)19(23-4)10-16(15)21(13(12)2)14-5-6-17-20(8-14)25-11-24-17/h5-10,13,21H,11H2,1-4H3/t13-,21-/m0/s1

> <INCHI_KEY>
AXECTJWCJSQYPZ-ZSEKCTLFSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.403

> <EXACT_MASS>
338.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85784822863114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,2R)-6,7-dimethoxy-2,3-dimethyl-1,2-dihydronaphthalen-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.405372738666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.357644710489116

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
96.82430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pycnanthulignene B

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.1883    0.7009    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.7035    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.4664    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.1855    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.0406    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.0102   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.2811   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    0.5081   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    0.7826   -2.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.7061   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.2573   -0.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2823   -1.6419   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.8255   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -4.0868   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -4.1410   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -3.0026   -2.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -1.7456   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -3.2728   -3.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -4.7139   -3.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -5.2723   -2.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.0072    0.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3095    1.4609    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.3591    2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.7060    3.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -0.3644    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.2850    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517    0.9242    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    1.4801    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.1381    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.3045   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.2918   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    1.4793   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.8907   -4.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.4757   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.7701    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -4.9913   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.8689   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -5.1140   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -5.0263   -4.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.6178    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.6480    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    2.1464    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.7198   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -1.5622    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.9724    4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.1392    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.6084    3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  8  7  1  0
 12 13  2  0
  7  6  2  0
 13 14  1  0
 14 15  2  0
  3  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 23 24  1  0
  4  3  1  0
  3  2  1  0
  5 25  1  0
  2  1  1  0
  6 11  1  0
  8  9  1  0
 11 21  1  0
  9 10  1  0
 16 15  1  0
 21 23  1  0
 23 25  2  0
  5  6  1  0
 21 22  1  0
 15 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
  7 30  1  0
  4 29  1  0
 11 34  1  6
 21 40  1  6
 25 47  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 19 38  1  0
 19 39  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      -4.188   0.701   1.424  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.585   0.704   0.138  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.234   0.466   0.066  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.419   0.186   1.169  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.046  -0.041   1.008  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.522   0.010  -0.273  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.298   0.281  -1.383  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.669   0.508  -1.224  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.534   0.783  -2.254  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.026   0.706  -3.578  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.008  -0.257  -0.470  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.282  -1.642  -1.063  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.833  -2.825  -0.429  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.095  -4.087  -0.975  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.809  -4.141  -2.150  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.254  -3.003  -2.777  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.011  -1.746  -2.263  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.938  -3.273  -3.921  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.868  -4.714  -3.943  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.155  -5.272  -2.820  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.855  -0.007   0.820  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.309   1.461   0.879  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.124  -0.359   2.107  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.974  -0.706   3.296  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.782  -0.364   2.174  0.00  0.00           C+0
HETATM   26  H   UNK     0      -4.111  -0.285   1.894  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.252   0.924   1.294  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.761   1.480   2.063  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.836   0.138   2.170  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.163   0.305  -2.366  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.631  -0.292  -3.795  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.271   1.479  -3.755  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.857   0.891  -4.266  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.345   0.476  -1.218  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.267  -2.770   0.499  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.747  -4.991  -0.489  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.381  -0.869  -2.784  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.888  -5.114  -3.944  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.367  -5.026  -4.867  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.767  -0.618   0.758  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.946   1.648   1.750  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.456   2.146   0.932  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.895   1.720  -0.011  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.616  -1.562   3.066  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.369  -0.972   4.169  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.609   0.139   3.579  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.270  -0.608   3.101  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    5    3   29                                                  
CONECT    5    4   25    6                                                  
CONECT    6    7   11    5                                                  
CONECT    7    8    6   30                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   31   32   33                                             
CONECT   11   12    6   21   34                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   20                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16   12   37                                                  
CONECT   18   19   16                                                       
CONECT   19   20   18   38   39                                             
CONECT   20   15   19                                                       
CONECT   21   11   23   22   40                                             
CONECT   22   21   41   42   43                                             
CONECT   23   24   21   25                                                  
CONECT   24   23   44   45   46                                             
CONECT   25    5   23   47                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    7                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -4.1883    0.7009    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.7035    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.4664    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.1855    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.0406    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.0102   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.2811   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    0.5081   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    0.7826   -2.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.7061   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.2573   -0.4701 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2823   -1.6419   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -2.8255   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -4.0868   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -4.1410   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543   -3.0026   -2.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114   -1.7456   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -3.2728   -3.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -4.7139   -3.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -5.2723   -2.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.0072    0.8195 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3095    1.4609    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.3591    2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -0.7060    3.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -0.3644    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.2850    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517    0.9242    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    1.4801    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.1381    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.3045   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.2918   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    1.4793   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.8907   -4.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    0.4757   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.7701    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -4.9913   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.8689   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -5.1140   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -5.0263   -4.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -0.6178    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    1.6480    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    2.1464    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.7198   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -1.5622    3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.9724    4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.1392    3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.6084    3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  8  7  1  0
 12 13  2  0
  7  6  2  0
 13 14  1  0
 14 15  2  0
  3  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 23 24  1  0
  4  3  1  0
  3  2  1  0
  5 25  1  0
  2  1  1  0
  6 11  1  0
  8  9  1  0
 11 21  1  0
  9 10  1  0
 16 15  1  0
 21 23  1  0
 23 25  2  0
  5  6  1  0
 21 22  1  0
 15 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
  7 30  1  0
  4 29  1  0
 11 34  1  6
 21 40  1  6
 25 47  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 19 38  1  0
 19 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₄

Average Mass

338.4030 Da

Monoisotopic Mass

338.15181 Da

IUPAC Name

5-[(1S,2R)-6,7-dimethoxy-2,3-dimethyl-1,2-dihydronaphthalen-1-yl]-2H-1,3-benzodioxole

Traditional Name

pycnanthulignene B

CAS Registry Number

Not Available

SMILES

[H]C1=C2OC([H])([H])OC2=C([H])C(=C1[H])[C@@]1([H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H22O4/c1-12-7-15-9-18(22-3)19(23-4)10-16(15)21(13(12)2)14-5-6-17-20(8-14)25-11-24-17/h5-10,13,21H,11H2,1-4H3/t13-,21-/m0/s1

InChI Key

AXECTJWCJSQYPZ-ZSEKCTLFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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 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
Naphthalene
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
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	4.54	ALOGPS
logP	4.41	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.82 m³·mol⁻¹	ChemAxon
Polarizability	37.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

32767604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46186376

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oude Voshaar RC, Dimitriadis M, vandenBrink RHS, Aprahamian I, Borges MK, Marijnissen RM, Hoogendijk EO, Rhebergen D, Jeuring HW: A 6-year prospective clinical cohort study on the bidirectional association between frailty and depressive disorder. Int J Geriatr Psychiatry. 2021 Jun 15. doi: 10.1002/gps.5588. [PubMed:34130356 ]
Li N, Yamamoto G, Fuji H, Kisseleva T: Interleukin-17 in Liver Disease Pathogenesis. Semin Liver Dis. 2021 Jun 15. doi: 10.1055/s-0041-1730926. [PubMed:34130335 ]
Narita K, Suganuma K, Murata T, Kondo R, Satoh H, Watanabe K, Sasaki K, Inoue N, Yoshimura Y: Synthesis and evaluation of trypanocidal activity of derivatives of naturally occurring 2,5-diphenyloxazoles. Bioorg Med Chem. 2021 Jul 15;42:116253. doi: 10.1016/j.bmc.2021.116253. Epub 2021 Jun 12. [PubMed:34130218 ]
Aparicio JD, Espindola D, Montesinos VN, Litter MI, Donati E, Benimeli CS, Polti MA: Evaluation of the sequential coupling of a bacterial treatment with a physicochemical process for the remediation of wastewater containing Cr and organic pollutants. J Hazard Mater. 2021 Jun 6;418:126307. doi: 10.1016/j.jhazmat.2021.126307. [PubMed:34130164 ]
Pandolfi EC, Hunt TJ, Goldsmith S, Hurlbut K, Silber SJ, Clark AT: Generation of three human induced pluripotent stem cell sublines (UCLAi005-A, UCLAi005-B and UCLAi005-C) for reproductive science research. Stem Cell Res. 2021 Jul;54:102409. doi: 10.1016/j.scr.2021.102409. Epub 2021 Jun 8. [PubMed:34130154 ]
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 B (NP0035108)

MOL for NP0035108 (pycnanthulignene B)

3D MOL for NP0035108 (pycnanthulignene B)

3D SDF for NP0035108 (pycnanthulignene B)

3D-SDF for NP0035108 (pycnanthulignene B)

PDB for NP0035108 (pycnanthulignene B)

3D PDB for NP0035108 (pycnanthulignene B)

SMILES for NP0035108 (pycnanthulignene B)

INCHI for NP0035108 (pycnanthulignene B)

Structure for NP0035108 (pycnanthulignene B)

3D Structure for NP0035108 (pycnanthulignene B)