NP-MRD: Showing NP-Card for (3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene (NP0043290)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:27 UTC

Updated at

2021-06-30 00:18:53 UTC

NP-MRD ID

NP0043290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2332111 belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. (3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene is found in Viscum album. It was first documented in 2013 (Nhiem, N. X., et al.). Based on a literature review very few articles have been published on CHEMBL2332111.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

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M  END

     RDKit          3D

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  Mrv1652306212102443D          

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 14 13  1  0  0  0  0
  8  9  2  0  0  0  0
 21 23  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  3  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 20 45  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 19 44  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 14 38  1  1  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
  3 28  1  6  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 22 46  1  0  0  0  0
 15 39  1  0  0  0  0
 12 35  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
 11 34  1  0  0  0  0
 10 33  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,7-11,13,19-23H,6,12,14H2,1H3/b13-7+/t19-,20-/m0/s1

> <INCHI_KEY>
ZZFXUFPDEDISBX-LVLBXJPDSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30909083992278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E,3R,5S)-5-hydroxy-7-(4-hydroxyphenyl)-3-methoxyhept-1-en-1-yl]phenol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.798902436666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.361324487644437

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.440872998408361

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7309047160405724

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
96.3722

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3R,5S)-5-hydroxy-7-(4-hydroxyphenyl)-3-methoxyhept-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -4.7142   -3.3187    3.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -3.8779    2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -2.8973    1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5992   -2.2399    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.9115    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.2345    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    0.9579    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    1.6775    2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.2112    2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.9570    2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.0320    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.6855    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -3.6450   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.8145   -1.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4820   -3.6692   -2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977   -1.6273   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.7550   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0211   -2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.4262   -2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.2181   -2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    1.2644   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.8417   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    1.6956   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    1.0538   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989   -4.1338    4.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.6208    4.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -2.8155    3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -2.1706    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -2.9101    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.2549    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.3400    3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    2.6004    3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.4801    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -0.3315    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.5809    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -4.5174    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -4.0904   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -2.4731   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -4.3983   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -2.0107   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -1.0008   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -1.3601   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -0.0100   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -1.2568   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.1046   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.4240   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    2.5149   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    1.3895   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 19 20  2  0
  4  5  2  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 18 17  1  0
 14 15  1  0
 23 24  1  0
  3  2  1  0
 17 16  1  0
 12  6  1  0
 16 14  1  0
  6  7  2  0
 24 18  2  0
  7  8  1  0
 14 13  1  0
  8  9  2  0
 21 23  2  0
  9 11  1  0
 11 12  2  0
 13  3  1  0
  9 10  1  0
 18 19  1  0
  2  1  1  0
 20 45  1  0
 23 47  1  0
 24 48  1  0
 19 44  1  0
 17 42  1  0
 17 43  1  0
 16 40  1  0
 16 41  1  0
 14 38  1  1
 13 36  1  0
 13 37  1  0
  3 28  1  6
  4 29  1  0
  5 30  1  0
 22 46  1  0
 15 39  1  0
 12 35  1  0
  7 31  1  0
  8 32  1  0
 11 34  1  0
 10 33  1  0
  1 25  1  0
  1 26  1  0
  1 27  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      -4.714  -3.319   3.549  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.181  -3.878   2.355  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.921  -2.897   1.342  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.599  -2.240   1.640  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.445  -0.912   1.765  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.158  -0.235   1.974  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.129   0.958   2.710  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.060   1.678   2.850  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.222   1.211   2.248  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.354   1.957   2.385  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.217   0.032   1.513  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.026  -0.686   1.373  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.890  -3.645  -0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.468  -2.814  -1.220  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.482  -3.669  -2.369  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.398  -1.627  -1.505  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.926  -0.755  -2.680  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.637  -0.021  -2.391  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.439  -0.426  -2.997  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.239   0.218  -2.692  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.232   1.264  -1.779  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.966   1.842  -1.475  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.412   1.696  -1.182  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.613   1.054  -1.491  0.00  0.00           C+0
HETATM   25  H   UNK     0      -4.899  -4.134   4.254  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.008  -2.621   4.007  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.665  -2.816   3.346  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.742  -2.171   1.326  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.749  -2.910   1.739  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.308  -0.255   1.689  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.033   1.340   3.178  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.077   2.600   3.423  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.090   1.480   1.964  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.113  -0.332   1.020  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.027  -1.581   0.756  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.225  -4.517   0.082  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.878  -4.090  -0.183  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.436  -2.473  -1.090  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.861  -4.398  -2.197  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.394  -2.011  -1.758  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.511  -1.001  -0.615  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.824  -1.360  -3.589  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.700  -0.010  -2.905  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.433  -1.257  -3.700  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.689  -0.105  -3.156  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.830   2.424  -0.708  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.414   2.515  -0.471  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.531   1.389  -1.015  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   13   28                                             
CONECT    4    3    5   29                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5   12    7                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   33                                                       
CONECT   11    9   12   34                                                  
CONECT   12    6   11   35                                                  
CONECT   13   14    3   36   37                                             
CONECT   14   15   16   13   38                                             
CONECT   15   14   39                                                       
CONECT   16   17   14   40   41                                             
CONECT   17   18   16   42   43                                             
CONECT   18   17   24   19                                                  
CONECT   19   20   18   44                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   46                                                       
CONECT   23   24   21   47                                                  
CONECT   24   23   18   48                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -4.7142   -3.3187    3.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -3.8779    2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205   -2.8973    1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5992   -2.2399    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.9115    1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.2345    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    0.9579    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    1.6775    2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.2112    2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.9570    2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.0320    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.6855    1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -3.6450   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.8145   -1.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4820   -3.6692   -2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977   -1.6273   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -0.7550   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.0211   -2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.4262   -2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.2181   -2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    1.2644   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.8417   -1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    1.6956   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    1.0538   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989   -4.1338    4.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.6208    4.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -2.8155    3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -2.1706    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -2.9101    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.2549    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.3400    3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    2.6004    3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    1.4801    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -0.3315    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.5809    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -4.5174    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -4.0904   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -2.4731   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -4.3983   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -2.0107   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -1.0008   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -1.3601   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -0.0100   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329   -1.2568   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.1046   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.4240   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    2.5149   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    1.3895   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 19 20  2  0
  4  5  2  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 18 17  1  0
 14 15  1  0
 23 24  1  0
  3  2  1  0
 17 16  1  0
 12  6  1  0
 16 14  1  0
  6  7  2  0
 24 18  2  0
  7  8  1  0
 14 13  1  0
  8  9  2  0
 21 23  2  0
  9 11  1  0
 11 12  2  0
 13  3  1  0
  9 10  1  0
 18 19  1  0
  2  1  1  0
 20 45  1  0
 23 47  1  0
 24 48  1  0
 19 44  1  0
 17 42  1  0
 17 43  1  0
 16 40  1  0
 16 41  1  0
 14 38  1  1
 13 36  1  0
 13 37  1  0
  3 28  1  6
  4 29  1  0
  5 30  1  0
 22 46  1  0
 15 39  1  0
 12 35  1  0
  7 31  1  0
  8 32  1  0
 11 34  1  0
 10 33  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₄

Average Mass

328.4080 Da

Monoisotopic Mass

328.16746 Da

IUPAC Name

4-[(1E,3R,5S)-5-hydroxy-7-(4-hydroxyphenyl)-3-methoxyhept-1-en-1-yl]phenol

Traditional Name

4-[(1E,3R,5S)-5-hydroxy-7-(4-hydroxyphenyl)-3-methoxyhept-1-en-1-yl]phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C20H24O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-5,7-11,13,19-23H,6,12,14H2,1H3/b13-7+/t19-,20-/m0/s1

InChI Key

ZZFXUFPDEDISBX-LVLBXJPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Viscum album	JEOL database	Nhiem, N. X., et al, J. Nat. Prod. 76, 495 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
Fatty alcohol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Secondary alcohol
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.24	ALOGPS
logP	3.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.37 m³·mol⁻¹	ChemAxon
Polarizability	35.31 Å³	ChemAxon
Number of Rings	2	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

29355654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71664795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nhiem, N. X., et al. (2013). Nhiem, N. X., et al, J. Nat. Prod. 76, 495 (2013). J. Nat. Prod..

Showing NP-Card for (3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene (NP0043290)

MOL for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

3D MOL for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

3D SDF for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

3D-SDF for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

PDB for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

3D PDB for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

SMILES for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

INCHI for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

Structure for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)

3D Structure for NP0043290 ((3S,5R)-3-hydroxy-5-methoxy-1,7-bis(4-hydroxyphenyl)-6E-heptene)