NP-MRD: Showing NP-Card for (2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (NP0157778)

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Record Information

Version

2.0

Created at

2022-09-02 15:14:14 UTC

Updated at

2022-09-02 15:14:14 UTC

NP-MRD ID

NP0157778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

Description

(2R,6S)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione 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. (2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is found in Hagenia abyssinica. Based on a literature review very few articles have been published on (2R,6S)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217142D          

 50 52  0  0  1  0            999 V2000
    5.3815   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 45  3  1  0
 12 10  1  0
 31 17  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 42 90  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 44 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 50 96  1  0
 50 97  1  0
 50 98  1  0
M  END


  Mrv1652309022217142D          

 50 52  0  0  1  0            999 V2000
    5.3815   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -5.0435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6636   -4.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -5.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -5.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -6.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3209   -6.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -7.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -8.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -8.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -8.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -9.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -8.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -8.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -9.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -7.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -6.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -7.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -8.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465   -7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -6.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458   -6.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -7.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -5.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8189   -5.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -7.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -4.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -2.1560    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  2  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 35 41  2  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(O)=C(C[C@@]2(C)C(O)=C(C(=O)C(C)C)C(=O)[C@](C)(CC3=C(O)C(C)=C(OC)C(C(=O)C(C)C)=C3O)C2=O)C(O)=C1C(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O12/c1-15(2)25(39)22-30(44)20(28(42)18(7)32(22)49-11)13-37(9)34(46)24(27(41)17(5)6)35(47)38(10,36(37)48)14-21-29(43)19(8)33(50-12)23(31(21)45)26(40)16(3)4/h15-17,42-46H,13-14H2,1-12H3/t37-,38-/m0/s1

> <INCHI_KEY>
IHDAZQKPNHKPKN-UWXQCODUSA-N

> <FORMULA>
C38H48O12

> <MOLECULAR_WEIGHT>
696.79

> <EXACT_MASS>
696.314576986

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.2544650222716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
9.062602915000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.836132669539841

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.812047480052562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.652077216382122

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999998

> <JCHEM_REFRACTIVITY>
188.43680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.045  -1.715   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.712  -2.485   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.712  -4.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.378  -4.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.044  -4.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.378  -6.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.044  -7.105   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.712  -7.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.712  -8.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.045  -9.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.572  -7.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.055 -10.594   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.539 -10.327   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.582 -12.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.066 -12.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.582 -13.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.249 -14.351   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.249 -15.891   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.582 -16.661   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.915 -16.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.915 -18.201   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.581 -15.891   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.247 -16.661   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.247 -18.201   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.581 -14.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.247 -13.581   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.247 -12.041   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.914 -14.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.914 -15.891   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.580 -13.581   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.915 -13.581   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.915 -12.041   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.099 -12.309   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.626 -13.756   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.089 -11.129   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.605 -11.397   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.595 -10.217   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.132 -12.844   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.142 -14.023   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.649 -13.111   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.562  -9.682   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.552  -8.502   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.045  -6.335   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.379  -7.105   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.045  -4.795   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.379  -4.025   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.379  -2.485   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.713  -4.795   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.713  -6.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.046  -4.025   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   41                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   33                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   17   32                                                  
CONECT   32   31                                                            
CONECT   33   14   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   10   42                                                  
CONECT   42   41                                                            
CONECT   43    8   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    3   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₁₂

Average Mass

696.7900 Da

Monoisotopic Mass

696.31458 Da

IUPAC Name

(2R,6S)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

Traditional Name

(2R,6S)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(O)=C(C[C@@]2(C)C(O)=C(C(=O)C(C)C)C(=O)[C@](C)(CC3=C(O)C(C)=C(OC)C(C(=O)C(C)C)=C3O)C2=O)C(O)=C1C(=O)C(C)C

InChI Identifier

InChI=1S/C38H48O12/c1-15(2)25(39)22-30(44)20(28(42)18(7)32(22)49-11)13-37(9)34(46)24(27(41)17(5)6)35(47)38(10,36(37)48)14-21-29(43)19(8)33(50-12)23(31(21)45)26(40)16(3)4/h15-17,42-46H,13-14H2,1-12H3/t37-,38-/m0/s1

InChI Key

IHDAZQKPNHKPKN-UWXQCODUSA-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
Hagenia abyssinica	LOTUS Database	35616633

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
Alkyl-phenylketone
Methoxyphenol
Phenylpropane
Phenylketone
O-cresol
P-cresol
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Aryl ketone
M-benzoquinone
Resorcinol
Quinone
Phenol
Toluene
Alkyl aryl ether
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Cyclic ketone
Ether
Enol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	4.24	ALOGPS
logP	9.06	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.44 m³·mol⁻¹	ChemAxon
Polarizability	73.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163000893

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (NP0157778)

MOL for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

3D MOL for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

3D SDF for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

3D-SDF for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

PDB for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

3D PDB for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

SMILES for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

INCHI for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

Structure for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)

3D Structure for NP0157778 ((2r,6s)-2,6-bis({[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl})-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione)