NP-MRD: Showing NP-Card for 7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+ (NP0040012)

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Record Information

Version

2.0

Created at

2021-06-20 22:16:58 UTC

Updated at

2021-06-30 00:13:40 UTC

NP-MRD ID

NP0040012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+

Provided By

JEOL Database JEOL Logo

Description

7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+ is found in Aphanamixis grandifolia. 7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+ was first documented in 2010 (Liu, Q., et al.). Based on a literature review very few articles have been published on 7-hydroxy-5-(2-hydroxy-4,5-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100163D          

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M  END

     RDKit          3D

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  Mrv1652306212100163D          

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M  END
> <DATABASE_ID>
NP0040012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C([H])=C(OC([H])([H])[H])C2=O)C(C2=C(O[H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-9-12(21)5-11-19(14(23)8-17(27-4)20(11)24)18(9)10-6-15(25-2)16(26-3)7-13(10)22/h5-8,21-22H,1-4H3

> <INCHI_KEY>
OQPAXXYGZJNSHB-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.357

> <EXACT_MASS>
370.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.892848503448114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-5-(2-hydroxy-4,5-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.3266612353333325

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.049368668071772

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.486218042093561

> <JCHEM_PKA_STRONGEST_BASIC>
-4.432302169977856

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
99.96739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5-(2-hydroxy-4,5-dimethoxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.0942   -4.9849   -3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -4.0504   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -3.2184   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -2.8243   -2.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.9216   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.5425   -1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -1.5115   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -1.8844   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.4838    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -0.7281    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -0.3270    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.3680    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.4495    2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.7470    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.3521    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -1.2652    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -0.9337    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.9290    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -2.1767    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.3485    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    0.6258    1.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.9264    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    1.2655    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.9173    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    1.8997   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -2.7038   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -2.9368   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -5.7918   -4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -4.5174   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -5.4293   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -3.1531   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.7670    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -0.6622    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.0540    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    0.4302    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    1.4928    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -2.2582    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.6067    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -1.9702    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -3.2388    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    2.6931    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103    1.9701    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    2.1209    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    2.2681    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.5494   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0
 16 17  2  0
  7  5  1  0
  8 26  1  0
 26  3  1  0
  3  4  2  0
  4  5  1  0
 17 20  1  0
 26 27  2  0
 10  9  2  0
  5  6  2  0
 20 23  2  0
 10 11  1  0
  9  8  1  0
 12 13  1  0
 23 24  1  0
  3  2  1  0
 24 15  2  0
  2  1  1  0
 14 15  1  0
 24 25  1  0
  7  8  2  0
 20 21  1  0
 14 12  2  0
 17 18  1  0
  7 14  1  0
 21 22  1  0
 15 16  1  0
 18 19  1  0
  9 32  1  0
 16 37  1  0
 23 44  1  0
  4 31  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 25 45  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.094  -4.985  -3.678  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.044  -4.050  -3.907  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.728  -3.218  -2.842  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.461  -2.824  -2.714  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.984  -1.922  -1.654  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.178  -1.543  -1.708  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.940  -1.512  -0.590  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.282  -1.884  -0.741  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.241  -1.484   0.198  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.862  -0.728   1.298  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.808  -0.327   2.198  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.525  -0.368   1.504  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.152   0.450   2.723  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.540  -0.747   0.544  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.133  -0.352   0.771  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.751  -1.265   1.367  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.092  -0.934   1.601  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.826  -1.929   2.198  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.079  -2.177   1.562  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.574   0.349   1.292  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.875   0.626   1.619  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.365   1.926   1.321  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.699   1.266   0.702  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.370   0.917   0.445  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.402   1.900  -0.120  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.748  -2.704  -1.883  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.945  -2.937  -2.009  0.00  0.00           O+0
HETATM   28  H   UNK     0      -3.985  -5.792  -4.409  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.068  -4.517  -3.850  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.036  -5.429  -2.679  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.705  -3.153  -3.420  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.283  -1.767   0.061  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.681  -0.662   1.934  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.252   0.054   3.203  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.933   0.430   3.490  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.987   1.493   2.436  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.406  -2.258   1.646  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.872  -1.607   2.054  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.058  -1.970   0.486  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.310  -3.239   1.691  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.815   2.693   1.876  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.410   1.970   1.644  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.343   2.121   0.244  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.014   2.268   0.434  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.293   1.549  -0.278  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   26    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8   26    9    7                                                  
CONECT    9   10    8   32                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   33                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   34   35   36                                             
CONECT   14   15   12    7                                                  
CONECT   15   24   14   16                                                  
CONECT   16   17   15   37                                                  
CONECT   17   16   20   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   38   39   40                                             
CONECT   20   17   23   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   41   42   43                                             
CONECT   23   20   24   44                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24   45                                                       
CONECT   26    8    3   27                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   16                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
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
   -4.0942   -4.9849   -3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -4.0504   -3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -3.2184   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -2.8243   -2.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.9216   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.5425   -1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -1.5115   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -1.8844   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.4838    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -0.7281    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -0.3270    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.3680    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.4495    2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.7470    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.3521    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -1.2652    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -0.9337    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.9290    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -2.1767    1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.3485    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    0.6258    1.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.9264    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    1.2655    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.9173    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    1.8997   -0.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -2.7038   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -2.9368   -2.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -5.7918   -4.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -4.5174   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -5.4293   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -3.1531   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.7670    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811   -0.6622    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.0540    3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    0.4302    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    1.4928    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -2.2582    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.6067    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -1.9702    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -3.2388    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    2.6931    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103    1.9701    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    2.1209    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    2.2681    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    1.5494   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0
 16 17  2  0
  7  5  1  0
  8 26  1  0
 26  3  1  0
  3  4  2  0
  4  5  1  0
 17 20  1  0
 26 27  2  0
 10  9  2  0
  5  6  2  0
 20 23  2  0
 10 11  1  0
  9  8  1  0
 12 13  1  0
 23 24  1  0
  3  2  1  0
 24 15  2  0
  2  1  1  0
 14 15  1  0
 24 25  1  0
  7  8  2  0
 20 21  1  0
 14 12  2  0
 17 18  1  0
  7 14  1  0
 21 22  1  0
 15 16  1  0
 18 19  1  0
  9 32  1  0
 16 37  1  0
 23 44  1  0
  4 31  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
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  1 28  1  0
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 22 41  1  0
 22 42  1  0
 22 43  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₇

Average Mass

370.3570 Da

Monoisotopic Mass

370.10525 Da

IUPAC Name

7-hydroxy-5-(2-hydroxy-4,5-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

7-hydroxy-5-(2-hydroxy-4,5-dimethoxyphenyl)-2-methoxy-6-methylnaphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C([H])=C(OC([H])([H])[H])C2=O)C(C2=C(O[H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])=C1C([H])([H])[H]

InChI Identifier

InChI=1S/C20H18O7/c1-9-12(21)5-11-19(14(23)8-17(27-4)20(11)24)18(9)10-6-15(25-2)16(26-3)7-13(10)22/h5-8,21-22H,1-4H3

InChI Key

OQPAXXYGZJNSHB-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aphanamixis grandifolia	JEOL database	Liu, Q., et al, Chem. Pharm. Bull. 58, 1431 (2010)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
Naphthoquinone
Methoxyphenol
Naphthalene
Dimethoxybenzene
O-dimethoxybenzene
4-alkoxyphenol
Anisole
Phenoxy compound
Phenol ether
Quinone
Aryl ketone
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Vinylogous ester
Ketone
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.76	ALOGPS
logP	2.33	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.49	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.97 m³·mol⁻¹	ChemAxon
Polarizability	37.89 Å³	ChemAxon
Number of Rings	3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49801760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, Q., et al. (2010). Liu, Q., et al, Chem. Pharm. Bull. 58, 1431 (2010). Chem. Pharm. Bull..

Showing NP-Card for 7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+ (NP0040012)

MOL for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

3D MOL for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

3D SDF for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

3D-SDF for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

PDB for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

3D PDB for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

SMILES for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

INCHI for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

Structure for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)

3D Structure for NP0040012 (7-hydroxy-5-(2'-hydroxy-4',5'-dimethoxyphenyl)-2-methoxy-6-methyl-1,4-nap+)