NP-MRD: Showing NP-Card for 1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one (NP0293240)

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Record Information

Version

2.0

Created at

2022-09-10 01:08:59 UTC

Updated at

2022-09-10 01:08:59 UTC

NP-MRD ID

NP0293240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one

Description

10091-70-0, Also known as protokosin, 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. 1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one is found in Hagenia abyssinica. 10091-70-0 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121516352D          

 49 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 31 78  1  0
 33 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 41 87  1  0
 43 88  1  0
 47 89  1  0
 48 90  1  0
 48 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
M  END


  Mrv0541 04121516352D          

 49 51  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -5.5201    0.0000 O   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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -2.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 34 40  2  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O)C(C)=C(OC)C(C(=O)C(C)C)=C3OC)=C(O)C(C(=O)C(C)C)=C2O)C(O)=C1C(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O12/c1-14(2)26(38)23-32(44)20(12-19-29(41)17(7)35(47-9)24(34(19)46)27(39)15(3)4)31(43)21(33(23)45)13-22-30(42)18(8)36(48-10)25(37(22)49-11)28(40)16(5)6/h14-16,41-46H,12-13H2,1-11H3

> <INCHI_KEY>
KZRUJLHMLWGQQL-UHFFFAOYSA-N

> <FORMULA>
C37H46O12

> <MOLECULAR_WEIGHT>
682.763

> <EXACT_MASS>
682.298926921

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33643876540236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
9.242779853666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.15603763483451

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.511217087289621

> <JCHEM_PKA_STRONGEST_BASIC>
-5.390215245629244

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
185.70240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.763 -10.304   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.534  -4.459   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   15   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   13   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   10   41                                                  
CONECT   41   40                                                            
CONECT   42    8   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
Protokosin	MeSH

Chemical Formula

C₃₇H₄₆O₁₂

Average Mass

682.7630 Da

Monoisotopic Mass

682.29893 Da

IUPAC Name

1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one

Traditional Name

1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(O)=C(CC2=C(O)C(CC3=C(O)C(C)=C(OC)C(C(=O)C(C)C)=C3OC)=C(O)C(C(=O)C(C)C)=C2O)C(O)=C1C(=O)C(C)C

InChI Identifier

InChI=1S/C37H46O12/c1-14(2)26(38)23-32(44)20(12-19-29(41)17(7)35(47-9)24(34(19)46)27(39)15(3)4)31(43)21(33(23)45)13-22-30(42)18(8)36(48-10)25(37(22)49-11)28(40)16(5)6/h14-16,41-46H,12-13H2,1-11H3

InChI Key

KZRUJLHMLWGQQL-UHFFFAOYSA-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
Diphenylmethane
Alkyl-phenylketone
Acylphloroglucinol derivative
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Benzenetriol
Phenylketone
Phenylpropane
Phloroglucinol derivative
Phenoxy compound
Benzoyl
Aryl alkyl ketone
O-cresol
P-cresol
Phenol ether
Anisole
Methoxybenzene
Resorcinol
Aryl ketone
Phenol
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Polyol
Ether
Hydrocarbon derivative
Organic oxygen compound
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	4.6	ALOGPS
logP	9.24	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.51	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	185.7 m³·mol⁻¹	ChemAxon
Polarizability	71.34 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

160914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one (NP0293240)

MOL for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

3D MOL for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

3D SDF for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

3D-SDF for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

PDB for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

3D PDB for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

SMILES for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

INCHI for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

Structure for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)

3D Structure for NP0293240 (1-{2,4-dihydroxy-6-methoxy-5-methyl-3-[(2,4,6-trihydroxy-3-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-5-(2-methylpropanoyl)phenyl)methyl]phenyl}-2-methylpropan-1-one)