NP-MRD: Showing NP-Card for monodemethylcurcumin (NP0194167)

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Record Information

Version

1.0

Created at

2022-09-04 11:46:56 UTC

Updated at

2022-09-04 11:46:56 UTC

NP-MRD ID

NP0194167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

monodemethylcurcumin

Description

1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, also known as mono-O-demethylcurcumin, belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione has been detected, but not quantified in, herbs and spices. monodemethylcurcumin is found in Curcuma longa. This could make 1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307252D          

 26 27  0  0  0  0            999 V2000
   -3.0112    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 25  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    6.9919    1.2189   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    0.1001    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.3763    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    0.2812    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -0.1065    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.5524    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.6109   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    2.2996   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    3.3110   -1.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.8138   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    0.8185   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756    0.5003   -2.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.1440   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    0.4053   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.1961   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.1276   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -1.6778   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990   -1.2916    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1413   -1.8096    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -0.3533    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0285    0.0623    2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    0.1737    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505   -1.2263    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.9019    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.4803    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020   -2.1213    1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    2.0862   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    1.5610   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302    0.9633   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    1.1249   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.1360    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    2.0251   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    1.3261    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    2.6575   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -0.5773   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235    1.1517    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818   -1.4801   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6695   -2.4280   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5344   -2.5034    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204    0.7542    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.9098    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -1.6159    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -2.7706    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -2.9440    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 22  2  0
 22 20  1  0
 20 21  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 16 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 22 41  1  0
 21 40  1  0
 19 39  1  0
 17 38  1  0
 16 37  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061307252D          

 26 27  0  0  0  0            999 V2000
   -3.0112    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

> <INCHI_KEY>
FFRFJIZJLZXEJX-YPCIICBESA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20728213764755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.978630495

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.422803178141692

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.810824895715108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.502437807259984

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
99.3283

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.621   4.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.287   5.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.952   4.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.618   5.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.284   4.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.050   5.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.384   4.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.719   5.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.053   4.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.958   5.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.292   4.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.292   2.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.958   2.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.621   2.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.053   2.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.395   2.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.727   2.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.727   4.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.395   5.089   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.626   5.089   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.061   5.089   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.618   6.631   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.050   6.631   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.626   2.006   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.398   4.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.061   2.006   0.000  0.00  0.00           O+0
CONECT    1    2   10   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   15   19                                                  
CONECT   10    1   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13                                                       
CONECT   15    9   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   21                                                  
CONECT   19    9   18                                                       
CONECT   20   11                                                            
CONECT   21   18   25                                                       
CONECT   22    4                                                            
CONECT   23    6                                                            
CONECT   24   12                                                            
CONECT   25   21                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
mono-O-Demethylcurcumin	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3533 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

Traditional Name

(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

InChI Key

FFRFJIZJLZXEJX-YPCIICBESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Curcuma longa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
1,3-diketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	3.34	ALOGPS
logP	3.98	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.33 m³·mol⁻¹	ChemAxon
Polarizability	36.21 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

HMDB0033877

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012070

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

5469426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for monodemethylcurcumin (NP0194167)

MOL for NP0194167 (monodemethylcurcumin)

3D MOL for NP0194167 (monodemethylcurcumin)

3D SDF for NP0194167 (monodemethylcurcumin)

3D-SDF for NP0194167 (monodemethylcurcumin)

PDB for NP0194167 (monodemethylcurcumin)

3D PDB for NP0194167 (monodemethylcurcumin)

SMILES for NP0194167 (monodemethylcurcumin)

INCHI for NP0194167 (monodemethylcurcumin)

Structure for NP0194167 (monodemethylcurcumin)

3D Structure for NP0194167 (monodemethylcurcumin)