NP-MRD: Showing NP-Card for 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone (NP0054778)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 01:01:22 UTC

Updated at

2022-04-28 01:01:22 UTC

NP-MRD ID

NP0054778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone

Description

2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, 2',4'-dihydroxy-6'-methoxy-3'-prenylchalcone is considered to be a flavonoid lipid molecule. 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone is found in Mallotus philippensis . 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310051722072D          

 27 28  0  0  0  0            999 V2000
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   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
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.6359   -3.7780   -1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169   -2.4882   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -1.6200   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -2.0392   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -1.2181    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -1.6295    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    0.0237    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.9365    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    0.2318    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.5258    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920    1.5748   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6426   -0.1989    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.4680    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.7522    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.3464    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.0342   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -0.9286   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    1.1873    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    1.6949    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    1.2435   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549    1.8233    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086    1.5103    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4166    0.6297   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373    0.0463   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    0.3746   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -3.7399   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -4.1750   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -4.4030   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -3.0231   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -2.5542   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935    1.7945    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    1.4043    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -0.5322    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5246    2.5962    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    1.5740   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    1.3776   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4426   -1.2465    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682   -0.3443    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1827    0.3188    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.3858    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    1.8934    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    2.7476    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.5170    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497    1.9828    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    0.4032   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -0.6554   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.0632   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 25 20  1  0
 13 15  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
M  END


  Mrv1652310051722072D          

 27 28  0  0  0  0            999 V2000
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   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
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C([H])C1=CC=CC=C1)C(=O)C1=C(OC)C=C(O)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)9-11-16-18(23)13-19(25-3)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/b12-10+

> <INCHI_KEY>
GAIPTWIUKUYUNA-ZRDIBKRKSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.403

> <EXACT_MASS>
338.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76223763976377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.504090399333334

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.621231694365166

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0150259980718594

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8961907929563

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.54479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -4.001  11.550   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.000  12.320   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   25                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   11   14                                                       
CONECT   10   12   15   26                                                  
CONECT   11    9   16                                                       
CONECT   12   10   17   27                                                  
CONECT   13   18   19                                                       
CONECT   14    1    2    9                                                  
CONECT   15    7    8   10                                                  
CONECT   16   11   18   21                                                  
CONECT   17   12   20   22                                                  
CONECT   18   13   16   23                                                  
CONECT   19   13   20   25                                                  
CONECT   20   17   19   21                                                  
CONECT   21   16   20   24                                                  
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   21                                                            
CONECT   25    3   19                                                       
CONECT   26   10                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₄

Average Mass

338.4030 Da

Monoisotopic Mass

338.15181 Da

IUPAC Name

(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-phenylprop-2-en-1-one

Traditional Name

(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-phenylprop-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=CC=CC=C1)C(=O)C1=C(OC)C=C(O)C(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C21H22O4/c1-14(2)9-11-16-18(23)13-19(25-3)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/b12-10+

InChI Key

GAIPTWIUKUYUNA-ZRDIBKRKSA-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
Mallotus philippensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Cinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Aryl ketone
Anisole
Methoxybenzene
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120215 )

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	4.35	ALOGPS
logP	5.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.54 m³·mol⁻¹	ChemAxon
Polarizability	37.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0153649

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

14188385

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone (NP0054778)

MOL for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

3D MOL for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

3D SDF for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

3D-SDF for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

PDB for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

3D PDB for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

SMILES for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

INCHI for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

Structure for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)

3D Structure for NP0054778 (2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone)