NP-MRD: Showing NP-Card for 3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one (NP0192541)

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Record Information

Version

2.0

Created at

2022-09-04 09:47:02 UTC

Updated at

2022-09-04 09:47:02 UTC

NP-MRD ID

NP0192541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one

Description

Mosenone 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. 3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one is found in Stellera chamaejasme. Based on a literature review very few articles have been published on Mosenone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042211472D          

 55 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 51 84  1  0
 53 85  1  0
 54 86  1  0
 55 87  1  0
M  END


  Mrv1652309042211472D          

 55 61  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 O   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
   -1.5214   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -0.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    1.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    3.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851    4.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    3.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -2.3174    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   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
   -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 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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
  9 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  2  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C(C(C(=O)C1=C(O)C=C(O)C(C(C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)=C1O)C1=COC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H32O12/c44-25-9-1-21(2-10-25)35(22-3-11-26(45)12-4-22)37(30-20-55-34-18-29(48)17-31(49)38(34)41(30)52)42(53)40-33(51)19-32(50)39(43(40)54)36(23-5-13-27(46)14-6-23)24-7-15-28(47)16-8-24/h1-20,35-37,44-51,54H

> <INCHI_KEY>
XIDMJBCJTDXWTL-UHFFFAOYSA-N

> <FORMULA>
C43H32O12

> <MOLECULAR_WEIGHT>
740.717

> <EXACT_MASS>
740.18937647

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01078778961792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxy-4H-chromen-4-one

> <JCHEM_LOGP>
9.216308183666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.836152126229268

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.555380753883542

> <JCHEM_PKA_STRONGEST_BASIC>
-4.40307782081154

> <JCHEM_POLAR_SURFACE_AREA>
225.43999999999997

> <JCHEM_REFRACTIVITY>
201.8517

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.840  -0.450   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.870  -1.594   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.316   1.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.285   2.159   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.761   3.624   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.779   1.839   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.251   2.984   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.225   4.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.731   4.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.207   6.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.176   7.377   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.652   8.842   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.330   7.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.806   5.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.758   2.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.788   3.808   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.295   3.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.770   2.023   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.277   1.703   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.740   0.879   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.234   1.199   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.303   0.374   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.104   1.001   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.573  -4.326   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18   10   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25    9    3   26                                                  
CONECT   26   25                                                            
CONECT   27    2   28   41                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   28   40                                                  
CONECT   40   39                                                            
CONECT   41   27   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   41   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   49                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₂O₁₂

Average Mass

740.7170 Da

Monoisotopic Mass

740.18938 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(C(C(=O)C1=C(O)C=C(O)C(C(C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)=C1O)C1=COC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C43H32O12/c44-25-9-1-21(2-10-25)35(22-3-11-26(45)12-4-22)37(30-20-55-34-18-29(48)17-31(49)38(34)41(30)52)42(53)40-33(51)19-32(50)39(43(40)54)36(23-5-13-27(46)14-6-23)24-7-15-28(47)16-8-24/h1-20,35-37,44-51,54H

InChI Key

XIDMJBCJTDXWTL-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
Stellera chamaejasme	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
Triphenyl compound
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Diphenylmethane
Alkyl-phenylketone
Butyrophenone
Chromone
Acylphloroglucinol derivative
Benzopyran
1-benzopyran
Phenylketone
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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

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

100959310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one (NP0192541)

MOL for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

3D MOL for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

3D SDF for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

3D-SDF for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

PDB for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

3D PDB for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

SMILES for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

INCHI for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

Structure for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)

3D Structure for NP0192541 (3-(1-{3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl}-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl)-5,7-dihydroxychromen-4-one)