NP-MRD: Showing NP-Card for pycnanthulignene A (NP0035107)

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Record Information

Version

1.0

Created at

2021-06-20 18:38:43 UTC

Updated at

2021-06-30 00:05:54 UTC

NP-MRD ID

NP0035107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pycnanthulignene A

Provided By

JEOL Database JEOL Logo

Description

Pycnanthulignene A belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. pycnanthulignene A is found in Pycnanthus angolensis. It was first documented in 2002 (PMID: 33651529). Based on a literature review a small amount of articles have been published on pycnanthulignene A (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 27288921).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120383D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202120383D          

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M  END
> <DATABASE_ID>
NP0035107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=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/C20H22O3/c1-12-9-15-10-18(22-3)19(23-4)11-17(15)20(13(12)2)14-5-7-16(21)8-6-14/h5-11,13,20-21H,1-4H3/t13-,20-/m0/s1

> <INCHI_KEY>
HCDYEUTVLWYHQC-RBZFPXEDSA-N

> <FORMULA>
C20H22O3

> <MOLECULAR_WEIGHT>
310.393

> <EXACT_MASS>
310.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40312500434387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2R)-6,7-dimethoxy-2,3-dimethyl-1,2-dihydronaphthalen-1-yl]phenol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.478573949333334

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.06458301077

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590601737687833

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
93.0383

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pycnanthulignene A

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.9843   -1.7489   -5.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.4250   -4.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2676   -3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -1.3222   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.0747   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    0.2440   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    1.3041   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    1.0585   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.0362   -3.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.3879   -3.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    0.5332    0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0826    1.0909    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.3029    2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    2.8281    3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.1466    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    2.6959    3.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.9438    2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.4173    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.6850    1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2459   -0.6601    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -2.0313    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.1701    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -2.1919   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -2.3136   -5.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -2.2641   -4.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -1.6854   -6.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -2.3499   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    2.3160   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    3.6504   -3.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    4.0234   -4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    3.5890   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    1.3298    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    2.8496    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    3.7661    3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    2.1200    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.4028    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.5242    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.5828    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -0.7476   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    0.2760    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.4787    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -2.9258    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -3.3779    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -4.0921    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -3.1595   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 11 12  1  0
  8  7  1  0
 12 13  2  0
  7  6  2  0
 13 14  1  0
  3  8  2  0
 14 15  2  0
  5  4  2  0
 15 17  1  0
  4  3  1  0
 17 18  2  0
 18 12  1  0
  5 23  1  0
 21 22  1  0
  6 11  1  0
  3  2  1  0
 11 19  1  0
  2  1  1  0
 19 21  1  0
  8  9  1  0
 21 23  2  0
  9 10  1  0
  5  6  1  0
 15 16  1  0
  7 28  1  0
  4 27  1  0
 11 32  1  6
 19 38  1  1
 23 45  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 13 33  1  0
 14 34  1  0
 17 36  1  0
 18 37  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 16 35  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       0.984  -1.749  -5.175  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.801  -0.425  -4.696  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.358  -0.268  -3.405  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.136  -1.322  -2.511  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.321  -1.075  -1.210  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.555   0.244  -0.794  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.319   1.304  -1.687  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.136   1.059  -2.986  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.386   2.036  -3.918  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.302   3.388  -3.491  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.028   0.533   0.625  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.083   1.091   1.517  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.119   2.303   2.200  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.875   2.828   3.028  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.074   2.147   3.182  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.018   2.696   3.998  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.298   0.944   2.523  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.303   0.417   1.695  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.742  -0.685   1.296  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.246  -0.660   0.977  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.163  -2.031   0.886  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.348  -3.170   1.849  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.514  -2.192  -0.280  0.00  0.00           C+0
HETATM   24  H   UNK     0       0.046  -2.314  -5.149  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.773  -2.264  -4.617  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.305  -1.685  -6.220  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.313  -2.350  -2.809  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.496   2.316  -1.337  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.725   3.650  -3.215  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.592   4.023  -4.333  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.997   3.589  -2.669  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.781   1.330   0.528  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.053   2.850   2.094  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.712   3.766   3.551  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.800   2.120   3.994  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.231   0.403   2.636  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.492  -0.524   1.185  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.649  -0.583   2.386  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.433  -0.748  -0.099  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.698   0.276   1.322  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.775  -1.479   1.477  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.897  -2.926   2.815  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.411  -3.378   2.003  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.880  -4.092   1.488  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.113  -3.159  -0.567  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    5    3   27                                                  
CONECT    5    4   23    6                                                  
CONECT    6    7   11    5                                                  
CONECT    7    8    6   28                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   29   30   31                                             
CONECT   11   12    6   19   32                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   35                                                       
CONECT   17   15   18   36                                                  
CONECT   18   17   12   37                                                  
CONECT   19   20   11   21   38                                             
CONECT   20   19   39   40   41                                             
CONECT   21   22   19   23                                                  
CONECT   22   21   42   43   44                                             
CONECT   23    5   21   45                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    7                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    0.9843   -1.7489   -5.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -0.4250   -4.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2676   -3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -1.3222   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.0747   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    0.2440   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    1.3041   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    1.0585   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.0362   -3.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.3879   -3.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    0.5332    0.6247 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0826    1.0909    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.3029    2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    2.8281    3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.1466    3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    2.6959    3.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.9438    2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    0.4173    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.6850    1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2459   -0.6601    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -2.0313    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.1701    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -2.1919   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -2.3136   -5.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -2.2641   -4.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -1.6854   -6.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -2.3499   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    2.3160   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    3.6504   -3.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    4.0234   -4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    3.5890   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    1.3298    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    2.8496    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    3.7661    3.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    2.1200    3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    0.4028    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.5242    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.5828    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -0.7476   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983    0.2760    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.4787    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -2.9258    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114   -3.3779    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -4.0921    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -3.1595   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 11 12  1  0
  8  7  1  0
 12 13  2  0
  7  6  2  0
 13 14  1  0
  3  8  2  0
 14 15  2  0
  5  4  2  0
 15 17  1  0
  4  3  1  0
 17 18  2  0
 18 12  1  0
  5 23  1  0
 21 22  1  0
  6 11  1  0
  3  2  1  0
 11 19  1  0
  2  1  1  0
 19 21  1  0
  8  9  1  0
 21 23  2  0
  9 10  1  0
  5  6  1  0
 15 16  1  0
  7 28  1  0
  4 27  1  0
 11 32  1  6
 19 38  1  1
 23 45  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 13 33  1  0
 14 34  1  0
 17 36  1  0
 18 37  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 16 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
4,5-Dimethoxy-2,7'-cyclolign-7-en-4'-ol	MeSH

Chemical Formula

C₂₀H₂₂O₃

Average Mass

310.3930 Da

Monoisotopic Mass

310.15689 Da

IUPAC Name

4-[(1S,2R)-6,7-dimethoxy-2,3-dimethyl-1,2-dihydronaphthalen-1-yl]phenol

Traditional Name

pycnanthulignene A

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=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/C20H22O3/c1-12-9-15-10-18(22-3)19(23-4)11-17(15)20(13(12)2)14-5-7-16(21)8-6-14/h5-11,13,20-21H,1-4H3/t13-,20-/m0/s1

InChI Key

HCDYEUTVLWYHQC-RBZFPXEDSA-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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.83	ALOGPS
logP	4.48	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.04 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	3	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

24664472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46186375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Kuete V, Mbaveng AT, Nono EC, Simo CC, Zeino M, Nkengfack AE, Efferth T: Cytotoxicity of seven naturally occurring phenolic compounds towards multi-factorial drug-resistant cancer cells. Phytomedicine. 2016 Jul 15;23(8):856-63. doi: 10.1016/j.phymed.2016.04.007. Epub 2016 Apr 27. [PubMed:27288921 ]
Rye CE, Barker D: Asymmetric synthesis of (+)-galbelgin, (-)-kadangustin J, (-)-cyclogalgravin and (-)-pycnanthulignenes A and B, three structurally distinct lignan classes, using a common chiral precursor. J Org Chem. 2011 Aug 19;76(16):6636-48. doi: 10.1021/jo200968f. Epub 2011 Jul 22. [PubMed:21749139 ]
Kuete V, Nono EC, Mkounga P, Marat K, Hultin PG, Nkengfack AE: Antimicrobial activities of the CH2Cl2-CH3OH (1:1) extracts and compounds from the roots and fruits of Pycnanthus angolensis (Myristicaceae). Nat Prod Res. 2011 Feb;25(4):432-43. doi: 10.1080/14786419.2010.522577. [PubMed:21328137 ]
Nono EC, Mkounga P, Kuete V, Marat K, Hultin PG, Nkengfack AE: Pycnanthulignenes A-D, antimicrobial cyclolignene derivatives from the roots of Pycnanthus angolensis. J Nat Prod. 2010 Feb 26;73(2):213-6. doi: 10.1021/np9007393. [PubMed:20055477 ]
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 A (NP0035107)

MOL for NP0035107 (pycnanthulignene A)

3D MOL for NP0035107 (pycnanthulignene A)

3D SDF for NP0035107 (pycnanthulignene A)

3D-SDF for NP0035107 (pycnanthulignene A)

PDB for NP0035107 (pycnanthulignene A)

3D PDB for NP0035107 (pycnanthulignene A)

SMILES for NP0035107 (pycnanthulignene A)

INCHI for NP0035107 (pycnanthulignene A)

Structure for NP0035107 (pycnanthulignene A)

3D Structure for NP0035107 (pycnanthulignene A)