NP-MRD: Showing NP-Card for 3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+ (NP0028671)

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Record Information

Version

2.0

Created at

2021-06-19 20:30:07 UTC

Updated at

2021-06-29 23:55:35 UTC

NP-MRD ID

NP0028671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+

Provided By

JEOL Database JEOL Logo

Description

3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+ is found in Deguelia hatschbachii. 3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+ was first documented in 2001 (Magalhaes, A. F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122303D          

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M  END

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M  END


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  3  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0028671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1(C(=O)OC2=C(C(OC([H])([H])[H])=C(C3=C2C([H])=C([H])C(O3)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O7/c1-16(2)7-12-20-23-21(13-14-28(4,5)36-23)25-22(24(20)34-6)26(32)29(15-17(3)30,27(33)35-25)18-8-10-19(31)11-9-18/h7-11,13-14,31H,12,15H2,1-6H3/t29-/m1/s1

> <INCHI_KEY>
AUSJFHGDFPYQKK-GDLZYMKVSA-N

> <FORMULA>
C29H30O7

> <MOLECULAR_WEIGHT>
490.552

> <EXACT_MASS>
490.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.359752831819016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-3-(2-oxopropyl)-2H,3H,4H,8H-pyrano[2,3-f]chromene-2,4-dione

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.108439258999999

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.502646508161732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.481321253866007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.62237335386762

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
137.36190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-3-(2-oxopropyl)pyrano[2,3-f]chromene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.611  -1.884  -1.649  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.040  -0.595  -1.906  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.542  -0.043  -0.753  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.347   0.874  -0.045  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.728   1.258  -0.545  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.689   2.448  -1.469  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.320   3.632  -1.338  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.213   4.021  -0.193  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.164   4.700  -2.389  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.817   1.490   1.108  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.520   1.201   1.549  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.270   0.319   0.796  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.220  -0.295  -0.349  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.714  -1.154  -1.105  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.303  -2.011  -1.886  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.205  -0.854  -0.944  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.010  -2.111  -1.369  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.698  -3.328  -0.512  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.385  -4.612  -0.895  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.932  -3.274   0.451  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.615   0.306  -1.894  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.562   1.278  -1.522  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.919   2.309  -2.397  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.346   2.377  -3.658  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.724   3.399  -4.475  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.425   1.424  -4.066  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.068   0.393  -3.192  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.559  -0.549   0.507  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.679  -0.733   0.984  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.573   0.058   1.266  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.026   1.820   2.775  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.761   2.784   3.335  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.077   3.244   2.760  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.116   3.340   3.883  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.904   4.616   2.099  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.645   2.352   1.781  0.00  0.00           O+0
HETATM   37  H   UNK     0      -2.628  -2.437  -2.592  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.643  -1.774  -1.302  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.044  -2.468  -0.916  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.179   0.424  -1.094  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.398   1.402   0.308  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.075   2.288  -2.356  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.242   3.285   0.612  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.870   4.964   0.248  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.238   4.164  -0.550  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.140   4.957  -2.814  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.516   4.383  -3.213  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.726   5.602  -1.950  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.797  -2.381  -2.411  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.090  -1.926  -1.295  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.084  -5.410  -0.210  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.468  -4.480  -0.832  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.096  -4.892  -1.911  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.056   1.262  -0.552  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.649   3.054  -2.093  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.237   3.324  -5.312  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.975   1.460  -5.054  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.351  -0.346  -3.551  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.924   1.513   3.199  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.394   3.281   4.230  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.087   3.662   3.489  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.282   2.360   4.347  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.812   4.044   4.666  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.523   5.364   2.803  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.857   4.978   1.697  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.213   4.561   1.250  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2                                                  
CONECT    4   10    3    5                                                  
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   43   44   45                                             
CONECT    9    7   46   47   48                                             
CONECT   10   11    4   36                                                  
CONECT   11   10   12   31                                                  
CONECT   12   13   11   30                                                  
CONECT   13   12    3   14                                                  
CONECT   14   15   13   16                                                  
CONECT   15   14                                                            
CONECT   16   28   17   21   14                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   20   19                                                  
CONECT   19   18   51   52   53                                             
CONECT   20   18                                                            
CONECT   21   27   16   22                                                  
CONECT   22   23   21   54                                                  
CONECT   23   22   24   55                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   56                                                       
CONECT   26   24   27   57                                                  
CONECT   27   26   21   58                                                  
CONECT   28   16   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   12                                                       
CONECT   31   11   32   59                                                  
CONECT   32   31   33   60                                                  
CONECT   33   32   36   34   35                                             
CONECT   34   33   61   62   63                                             
CONECT   35   33   64   65   66                                             
CONECT   36   10   33                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   34                                                            
CONECT   62   34                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
   -2.6115   -1.8836   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403   -0.5952   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.0434   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.8743   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    1.2576   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    2.4477   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    3.6318   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    4.0214   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    4.6999   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    1.4903    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    1.2007    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    0.3187    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -0.2948   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -1.1541   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031   -2.0111   -1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.8535   -0.9441 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0105   -2.1111   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -3.3282   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -4.6117   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -3.2742    0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.3063   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.2785   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193    2.3085   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.3769   -3.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    3.3993   -4.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.4240   -4.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    0.3927   -3.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.5491    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   -0.7327    0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.0579    1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    1.8203    2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    2.7841    3.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    3.2436    2.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1160    3.3397    3.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    4.6161    2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    2.3518    1.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -2.4370   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -1.7740   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -2.4684   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    0.4243   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    1.4018    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.2876   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    3.2845    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    4.9636    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376    4.1644   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    4.9573   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    4.3830   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    5.6023   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -2.3812   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -1.9257   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -5.4095   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -4.4802   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -4.8916   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    1.2615   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    3.0539   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    3.3240   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.4601   -5.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -0.3464   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.5128    3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    3.2809    4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    3.6619    3.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    2.3598    4.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    4.0438    4.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    5.3637    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    4.9783    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    4.5606    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
 16 28  1  0
 23 24  1  0
 28 30  1  0
 24 26  2  0
 10 11  2  0
 26 27  1  0
 27 21  2  0
 12 13  2  0
 16 17  1  6
 10  4  1  0
 28 29  2  0
 17 18  1  0
  4  3  2  0
 18 20  2  0
  3 13  1  0
 18 19  1  0
 12 11  1  0
 14 15  2  0
 10 36  1  0
 24 25  1  0
 11 31  1  0
  3  2  1  0
 31 32  2  0
  2  1  1  0
 32 33  1  0
  4  5  1  0
 33 36  1  0
  5  6  1  0
 12 30  1  0
  6  7  2  3
 16 21  1  0
  7  8  1  0
 13 14  1  0
  7  9  1  0
 21 22  1  0
 33 34  1  1
 14 16  1  0
 33 35  1  0
 31 59  1  0
 32 60  1  0
 22 54  1  0
 23 55  1  0
 26 57  1  0
 27 58  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 25 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 34 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₀O₇

Average Mass

490.5520 Da

Monoisotopic Mass

490.19915 Da

IUPAC Name

(3R)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-3-(2-oxopropyl)-2H,3H,4H,8H-pyrano[2,3-f]chromene-2,4-dione

Traditional Name

(3R)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-3-(2-oxopropyl)pyrano[2,3-f]chromene-2,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1(C(=O)OC2=C(C(OC([H])([H])[H])=C(C3=C2C([H])=C([H])C(O3)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C29H30O7/c1-16(2)7-12-20-23-21(13-14-28(4,5)36-23)25-22(24(20)34-6)26(32)29(15-17(3)30,27(33)35-25)18-8-10-19(31)11-9-18/h7-11,13-14,31H,12,15H2,1-6H3/t29-/m1/s1

InChI Key

AUSJFHGDFPYQKK-GDLZYMKVSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Deguelia hatschbachii	JEOL database	Magalhaes, A. F., et al, Phytochemistry 57, 77 (2001)

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	4.58	ALOGPS
logP	5.11	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.36 m³·mol⁻¹	ChemAxon
Polarizability	52.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Magalhaes, A. F., et al. (2001). Magalhaes, A. F., et al, Phytochemistry 57, 77 (2001). Phytochem..

Showing NP-Card for 3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+ (NP0028671)

MOL for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

3D MOL for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

3D SDF for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

3D-SDF for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

PDB for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

3D PDB for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

SMILES for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

INCHI for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

Structure for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)

3D Structure for NP0028671 (3-(4'-hydroxyphenyl)-5-methoxy-6-(3,3-dimethylallyl)-2'',2''-dimethylchro+)