NP-MRD: Showing NP-Card for Tetramethylcurcumin (NP0139702)

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Record Information

Version

2.0

Created at

2022-06-29 20:06:40 UTC

Updated at

2022-06-29 20:06:40 UTC

NP-MRD ID

NP0139702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetramethylcurcumin

Description

Tetramethylcurcumin, also known as FLLL-31, 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. Tetramethylcurcumin was first documented in 2020 (PMID: 32248350). Based on a literature review very few articles have been published on Tetramethylcurcumin (PMID: 34418066).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222062D          

 31 32  0  0  0  0            999 V2000
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -7.2593   -3.4631   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698   -2.2601   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279   -1.5870   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569   -2.0263   -1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -1.2905   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.1062   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487    0.5759   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    1.6963    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    2.4269    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    3.5066    1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    2.0158    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    1.8799   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    3.1387    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.7413    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    0.2253    2.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.0113    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    0.4418    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.2410    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -1.4338    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -2.0203    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -1.4518    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6573   -2.0605    0.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -3.2915    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557   -0.2394   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    0.3311   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795    1.5762   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    0.3383    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    0.3340   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2642   -0.3969   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408    0.0612   -0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6874    1.2653    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6385   -3.4417   -3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3028   -3.7156   -2.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990   -4.3296   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -2.9647   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.7000   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    0.1136   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    2.1356    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    2.0901   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    2.5554   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    0.8499   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    3.9046    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    3.6786    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773    2.7236    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.9320    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485    1.4073    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.9199    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -2.9560    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719   -3.2075    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045   -4.0415    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -3.5822    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    2.3736   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    1.4684   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    1.9066   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    1.2956   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    1.2519    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7673    1.4778    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854    1.1546    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    2.0661   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 29  2  0
 29 30  1  0
 30 31  1  0
 29 28  1  0
 28  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 27  2  0
 27 24  1  0
 24 25  1  0
 25 26  1  0
 24 21  2  0
 21 22  1  0
 22 23  1  0
 21 20  1  0
 20 19  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 19 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
 28 56  1  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 27 55  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 20 48  1  0
 19 47  1  0
  5 36  1  0
  4 35  1  0
M  END


  Mrv1652306292222062D          

 31 32  0  0  0  0            999 V2000
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(\C=C\C(=O)C(C)(C)C(=O)\C=C\C2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-25(2,23(26)13-9-17-7-11-19(28-3)21(15-17)30-5)24(27)14-10-18-8-12-20(29-4)22(16-18)31-6/h7-16H,1-6H3/b13-9+,14-10+

> <INCHI_KEY>
VMMZAMVBGQWOHT-UTLPMFLDSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.493

> <EXACT_MASS>
424.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.11980724319483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.515313243333334

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19180060933917

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
121.85069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       3.231  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.771  -4.056   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17   31                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16                                                       
CONECT   16   15                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   23   30                                                       
CONECT   30   29                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
FLLL-31	MeSH
FLLL 31	MeSH
FLLL31	MeSH

Chemical Formula

C₂₅H₂₈O₆

Average Mass

424.4930 Da

Monoisotopic Mass

424.18859 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(\C=C\C(=O)C(C)(C)C(=O)\C=C\C2=CC(OC)=C(OC)C=C2)C=C1

InChI Identifier

InChI=1S/C25H28O6/c1-25(2,23(26)13-9-17-7-11-19(28-3)21(15-17)30-5)24(27)14-10-18-8-12-20(29-4)22(16-18)31-6/h7-16H,1-6H3/b13-9+,14-10+

InChI Key

VMMZAMVBGQWOHT-UTLPMFLDSA-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

Not Available

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

Curcumin
Cinnamic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Ether
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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

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

9661895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11487078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mo LH, Han HY, Jin QR, Song YN, Wu GH, Zhang Y, Yang LT, Liu T, Liu ZG, Feng Y, Yang PC: T cell activator-carrying extracellular vesicles induce antigen-specific regulatory T cells. Clin Exp Immunol. 2021 Nov;206(2):129-140. doi: 10.1111/cei.13655. Epub 2021 Aug 30. [PubMed:34418066 ]
Lai Y, Yan Y, Liao S, Li Y, Ye Y, Liu N, Zhao F, Xu P: 3D-quantitative structure-activity relationship and antiviral effects of curcumin derivatives as potent inhibitors of influenza H1N1 neuraminidase. Arch Pharm Res. 2020 May;43(5):489-502. doi: 10.1007/s12272-020-01230-5. Epub 2020 Apr 4. [PubMed:32248350 ]

Showing NP-Card for Tetramethylcurcumin (NP0139702)

MOL for NP0139702 (Tetramethylcurcumin)

3D MOL for NP0139702 (Tetramethylcurcumin)

3D SDF for NP0139702 (Tetramethylcurcumin)

3D-SDF for NP0139702 (Tetramethylcurcumin)

PDB for NP0139702 (Tetramethylcurcumin)

3D PDB for NP0139702 (Tetramethylcurcumin)

SMILES for NP0139702 (Tetramethylcurcumin)

INCHI for NP0139702 (Tetramethylcurcumin)

Structure for NP0139702 (Tetramethylcurcumin)

3D Structure for NP0139702 (Tetramethylcurcumin)