NP-MRD: Showing NP-Card for (3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one (NP0025533)

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Record Information

Version

2.0

Created at

2021-06-19 17:37:58 UTC

Updated at

2021-06-29 23:50:33 UTC

NP-MRD ID

NP0025533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one

Provided By

JEOL Database JEOL Logo

Description

(1E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one 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)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one is found in Alpinia blepharocalyx. (3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one was first documented in 2001 (Ali, M. S., et al.). Based on a literature review very few articles have been published on (1E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119373D          

 46 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119373D          

 46 47  0  0  0  0            999 V2000
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  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 10 35  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 22 44  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>
NP0025533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[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/C20H22O4/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/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1

> <INCHI_KEY>
ZTJBEIASUZSOPG-YLZBSDIZSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.392

> <EXACT_MASS>
326.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.007853869573104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.438942390666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.319524802624652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.018959406128538

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0469420706526344

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
95.3644

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.3810   -2.5841   -5.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -2.2015   -4.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -2.4295   -3.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3020   -2.7330   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -1.7001   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -0.5135   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.6875    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    0.4113    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.6889    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.7824    1.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.8865   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    0.7880   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.2363   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.4394   -2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -2.5159   -2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.2618   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.3851   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.7005    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    2.0461   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    3.0498    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    2.7048    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    3.6505    2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    1.3765    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.3754    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -2.3832   -6.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -3.6546   -5.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -2.0067   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -3.3358   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -2.9553   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -3.6644   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.3650   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.2006   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -1.6837    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.2506    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    2.4738    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    2.8915   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.9538   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.3107   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -1.0892   -4.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    0.6618   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -1.3441   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    2.3322   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    4.0845    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    4.5208    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.1185    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -0.6608    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  9 11  1  0
 14 16  1  0
 11 12  2  0
 12  6  1  0
  4  3  1  0
  9 10  1  0
 16 17  2  0
 18 19  2  0
 19 20  1  0
 17 18  1  0
 20 21  2  0
  3 13  1  0
 21 23  1  0
  6  7  2  0
 23 24  2  0
 24 18  1  0
  5  4  1  0
  3  2  1  0
  7  8  1  0
 14 15  2  0
 13 14  1  0
 21 22  1  0
  8  9  2  0
  2  1  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  6
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
  7 33  1  0
  8 34  1  0
 11 36  1  0
 12 37  1  0
 10 35  1  0
 19 42  1  0
 20 43  1  0
 23 45  1  0
 24 46  1  0
 22 44  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
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       1.381  -2.584  -5.651  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.714  -2.201  -4.322  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.651  -2.430  -3.381  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.302  -2.733  -2.015  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.700  -1.485  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.707  -0.514  -0.772  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.942  -0.688   0.391  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.377   0.411   1.044  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.583   1.689   0.536  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.012   2.782   1.117  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.369   1.887  -0.592  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.934   0.788  -1.243  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.307  -1.236  -3.391  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.482  -1.439  -2.460  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.070  -2.516  -2.380  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.909  -0.262  -1.654  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.858  -0.385  -0.715  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.235   0.701   0.201  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.265   2.046  -0.193  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.605   3.050   0.720  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.927   2.705   2.027  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.251   3.651   2.953  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.925   1.377   2.432  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.587   0.375   1.518  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.245  -2.383  -6.290  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.159  -3.655  -5.696  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.533  -2.007  -6.027  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.103  -3.336  -3.675  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.532  -2.955  -1.269  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.871  -3.664  -2.149  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.973  -1.365  -2.292  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.967  -2.201  -0.760  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.776  -1.684   0.796  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.223   0.251   1.934  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.633   2.474   1.777  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.537   2.892  -0.968  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.545   0.954  -2.128  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.228  -0.311  -3.166  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.724  -1.089  -4.394  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.366   0.662  -1.815  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.348  -1.344  -0.553  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.021   2.332  -1.213  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.608   4.085   0.391  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.259   4.521   2.520  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.189   1.119   3.454  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.587  -0.661   1.850  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5    6    4   31   32                                             
CONECT    6    5   12    7                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   34                                                  
CONECT    9   11   10    8                                                  
CONECT   10    9   35                                                       
CONECT   11    9   12   36                                                  
CONECT   12   11    6   37                                                  
CONECT   13    3   14   38   39                                             
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   14   17   40                                                  
CONECT   17   16   18   41                                                  
CONECT   18   19   17   24                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   44                                                       
CONECT   23   21   24   45                                                  
CONECT   24   23   18   46                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    1.3810   -2.5841   -5.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -2.2015   -4.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -2.4295   -3.3815 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3020   -2.7330   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -1.7001   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -0.5135   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -0.6875    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    0.4113    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.6889    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.7824    1.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    1.8865   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335    0.7880   -1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.2363   -3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -1.4394   -2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -2.5159   -2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -0.2618   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.3851   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.7005    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    2.0461   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    3.0498    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    2.7048    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    3.6505    2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    1.3765    2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.3754    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -2.3832   -6.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -3.6546   -5.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -2.0067   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -3.3358   -3.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -2.9553   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -3.6644   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.3650   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -2.2006   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -1.6837    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.2506    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    2.4738    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    2.8915   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.9538   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -0.3107   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -1.0892   -4.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    0.6618   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -1.3441   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    2.3322   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    4.0845    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    4.5208    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.1185    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -0.6608    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  9 11  1  0
 14 16  1  0
 11 12  2  0
 12  6  1  0
  4  3  1  0
  9 10  1  0
 16 17  2  0
 18 19  2  0
 19 20  1  0
 17 18  1  0
 20 21  2  0
  3 13  1  0
 21 23  1  0
  6  7  2  0
 23 24  2  0
 24 18  1  0
  5  4  1  0
  3  2  1  0
  7  8  1  0
 14 15  2  0
 13 14  1  0
 21 22  1  0
  8  9  2  0
  2  1  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  6
 13 38  1  0
 13 39  1  0
 16 40  1  0
 17 41  1  0
  7 33  1  0
  8 34  1  0
 11 36  1  0
 12 37  1  0
 10 35  1  0
 19 42  1  0
 20 43  1  0
 23 45  1  0
 24 46  1  0
 22 44  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₄

Average Mass

326.3920 Da

Monoisotopic Mass

326.15181 Da

IUPAC Name

(1E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

Traditional Name

(1E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[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/C20H22O4/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/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1

InChI Key

ZTJBEIASUZSOPG-YLZBSDIZSA-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
Alpinia blepharocalyx	JEOL database	Ali, M. S., et al, J. Nat. Prod. 64, 289 (2001)

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
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	3.93	ALOGPS
logP	4.44	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.36 m³·mol⁻¹	ChemAxon
Polarizability	35.01 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

9898617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11723901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ali, M. S., et al. (2001). Ali, M. S., et al, J. Nat. Prod. 64, 289 (2001). J. Nat. Prod..

Showing NP-Card for (3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one (NP0025533)

MOL for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

3D MOL for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

3D SDF for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

3D-SDF for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

PDB for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

3D PDB for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

SMILES for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

INCHI for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

Structure for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)

3D Structure for NP0025533 ((3S)-methoxy-1,7-bis(4-hydroxyphenyl)-6E-hepten-5-one)