NP-MRD: Showing NP-Card for Ochnachalcone (NP0060729)

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Record Information

Version

2.0

Created at

2022-04-28 05:43:46 UTC

Updated at

2022-04-28 05:43:46 UTC

NP-MRD ID

NP0060729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ochnachalcone

Description

(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-6-[(S)-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 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. Ochnachalcone is found in Ochna calodendron. Based on a literature review very few articles have been published on (2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-6-[(S)-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207432D          

 96108  0  0  1  0            999 V2000
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   -3.9357   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8918   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -2.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334   -4.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3591    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9499    5.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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  9 20  1  6  0  0  0
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M  END

     RDKit          3D

158170  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282207432D          

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M  END
> <DATABASE_ID>
NP0060729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C([C@@H]([C@@H]1[C@@H](O[C@@H]([C@H]1C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)=C(O)C([C@@H]([C@H]1[C@H](O[C@H]([C@H]1C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C75H62O21/c76-39-11-1-34(2-12-39)58(60-64(66(90)48-25-21-44(81)29-53(48)85)71(37-7-17-42(79)18-8-37)95-73(60)50-27-23-46(83)31-55(50)87)62-68(92)52-33-57(89)70(36-5-15-41(78)16-6-36)94-75(52)63(69(62)93)59(35-3-13-40(77)14-4-35)61-65(67(91)49-26-22-45(82)30-54(49)86)72(38-9-19-43(80)20-10-38)96-74(61)51-28-24-47(84)32-56(51)88/h1-32,57-61,64-65,70-74,76-89,92-93H,33H2/t57-,58-,59-,60-,61+,64-,65-,70-,71+,72-,73-,74+/m1/s1

> <INCHI_KEY>
XJHAUPUHXOTSEH-IZZOXBPXSA-N

> <FORMULA>
C75H62O21

> <MOLECULAR_WEIGHT>
1299.3

> <EXACT_MASS>
1298.378359016

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
127.29823598195827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-6-[(S)-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
13.001170508333335

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.046556833964745

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.509088564662657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.911615446775319

> <JCHEM_POLAR_SURFACE_AREA>
385.51000000000005

> <JCHEM_REFRACTIVITY>
349.3401999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-6-[(S)-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.785   7.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.880   8.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.349   8.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.722   6.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.684   5.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.159   5.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.001   4.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.495   3.842   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.741   1.684   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.771   2.828   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.061   0.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.916  -0.853   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.236  -2.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.701  -2.835   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.846  -1.805   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.525  -0.299   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.670   0.732   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.021  -4.342   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.476  -4.545   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.897  -6.990   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.378  -5.049   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.698  -3.543   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.522  -6.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.202  -7.586   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.347  -8.617   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.811  -8.141   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.131  -6.634   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -7.987  -5.604   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.307  -4.098   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -9.956  -9.171   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.716  -9.643   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.621 -10.888   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.153 -10.727   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.779  -9.321   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.874  -8.075   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -7.058 -11.973   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       0.043  -5.049   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.363  -3.543   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.828  -3.067   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.972  -4.098   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       2.652  -5.604   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       1.188  -6.080   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       0.867  -7.586   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       4.437  -3.622   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -2.840  -0.450   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -0.350   4.872   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       1.114   4.396   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -0.670   6.378   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       0.474   7.409   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       0.154   8.915   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -1.311   9.391   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -2.455   8.361   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -2.135   6.854   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -3.279   5.824   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -1.631  10.897   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -5.506   9.789   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   96                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9   86                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20    9   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   20   29   33                                                  
CONECT   29   28   30   85                                                  
CONECT   30   29   31   47                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36                                                            
CONECT   39   35   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46   31                                                            
CONECT   47   30   48   55                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51                                                            
CONECT   55   47   56   59                                                  
CONECT   56   55   57   77                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   70                                                  
CONECT   59   58   55   60                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67                                                       
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   65                                                            
CONECT   70   58   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   76                                                  
CONECT   74   73   75                                                       
CONECT   75   74   70                                                       
CONECT   76   73                                                            
CONECT   77   56   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   84                                                  
CONECT   81   80   82                                                       
CONECT   82   81   77   83                                                  
CONECT   83   82                                                            
CONECT   84   80                                                            
CONECT   85   29                                                            
CONECT   86    8   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   93                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92   95                                                  
CONECT   92   91   93                                                       
CONECT   93   92   88   94                                                  
CONECT   94   93                                                            
CONECT   95   91                                                            
CONECT   96    2                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  216    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₅H₆₂O₂₁

Average Mass

1299.3000 Da

Monoisotopic Mass

1298.37836 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C([C@@H]([C@@H]1[C@@H](O[C@@H]([C@H]1C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)=C(O)C([C@@H]([C@H]1[C@H](O[C@H]([C@H]1C(=O)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1O)C1=CC=C(O)C=C1)=C2O

InChI Identifier

InChI=1S/C75H62O21/c76-39-11-1-34(2-12-39)58(60-64(66(90)48-25-21-44(81)29-53(48)85)71(37-7-17-42(79)18-8-37)95-73(60)50-27-23-46(83)31-55(50)87)62-68(92)52-33-57(89)70(36-5-15-41(78)16-6-36)94-75(52)63(69(62)93)59(35-3-13-40(77)14-4-35)61-65(67(91)49-26-22-45(82)30-54(49)86)72(38-9-19-43(80)20-10-38)96-74(61)51-28-24-47(84)32-56(51)88/h1-32,57-61,64-65,70-74,76-89,92-93H,33H2/t57-,58-,59-,60-,61+,64-,65-,70-,71+,72-,73-,74+/m1/s1

InChI Key

XJHAUPUHXOTSEH-IZZOXBPXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ochna calodendron	Plant	KNApSAcK

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
6-prenylated flavan
8-prenylated flavan
Furanoid lignan
9,9p-epoxylignan
7,9p-epoxylignan
7,7p-epoxylignan
Tetrahydrofuran lignan
Dibenzylbutane lignan skeleton
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Alkyl-phenylketone
1-benzopyran
Benzopyran
Chromane
Phenylketone
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.79	ALOGPS
logP	13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	385.51 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	349.34 m³·mol⁻¹	ChemAxon
Polarizability	127.3 Å³	ChemAxon
Number of Rings	13	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

162954455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ochnachalcone (NP0060729)

MOL for NP0060729 (Ochnachalcone)

3D MOL for NP0060729 (Ochnachalcone)

3D SDF for NP0060729 (Ochnachalcone)

3D-SDF for NP0060729 (Ochnachalcone)

PDB for NP0060729 (Ochnachalcone)

3D PDB for NP0060729 (Ochnachalcone)

SMILES for NP0060729 (Ochnachalcone)

INCHI for NP0060729 (Ochnachalcone)

Structure for NP0060729 (Ochnachalcone)

3D Structure for NP0060729 (Ochnachalcone)