NP-MRD: Showing NP-Card for 6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone (NP0060666)

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Record Information

Version

2.0

Created at

2022-04-28 05:40:47 UTC

Updated at

2022-04-28 05:40:47 UTC

NP-MRD ID

NP0060666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone

Description

Licoagrochalcone B belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Thus, licoagrochalcone b is considered to be a flavonoid lipid molecule. Licoagrochalcone B is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Licoagrochalcone B has been detected, but not quantified in, herbs and spices and tea. 6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone is found in Glycyrrhiza glabra and Patrinia villosa. This could make licoagrochalcone b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308312D          

 25 27  0  0  0  0            999 V2000
    2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    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
   -3.5724   -0.4125    0.0000 C   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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
   -2.1434   -1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    0.0000    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
   -2.8579   -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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 13 12  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.6820    2.7310    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.7276   -0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024    0.4454   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -0.4466    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -0.2087   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    0.7454   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.9945   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    2.0266   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    0.3202   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    0.5560   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    0.0173   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0007   -0.7906    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171   -1.3080    0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   -1.0360    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -0.4852    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802   -1.6864    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -2.0072    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -1.0599    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733    0.1665   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    1.1049   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    0.8463   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211   -0.4721    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -0.2195    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -1.1015   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866   -1.3424    0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    3.7360   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.5483    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    2.6712    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -0.9914    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    1.4630   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    1.1896   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957    0.2192   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256   -2.2052    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.6672    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -0.6891    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -2.3955    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -2.9868    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    2.0862   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    1.5471   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -1.1006    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    0.6373    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    0.1668    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6995   -1.8321   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -0.3175   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748   -1.5969   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 19  3  1  0
 15  9  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
M  END


  Mrv0541 05061308312D          

 25 27  0  0  0  0            999 V2000
    2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    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
   -3.5724   -0.4125    0.0000 C   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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
   -2.1434   -1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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    0.0000    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
   -2.8579   -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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 13 12  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24  3  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1C=CC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+

> <INCHI_KEY>
BOJUBZPEDAAMPG-UXBLZVDNSA-N

> <FORMULA>
C21H20O4

> <MOLECULAR_WEIGHT>
336.3811

> <EXACT_MASS>
336.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.431949446115546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.329712123666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.127824615007803

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.872864807288468

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58593353584902

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
99.71449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoagrochalcone B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.518   3.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.528   5.297   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      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   24                                                            
CONECT    4    8   14                                                       
CONECT    5    9   14                                                       
CONECT    6   10   15                                                       
CONECT    7   11   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   16                                                       
CONECT   10    6   18                                                       
CONECT   11    7   19                                                       
CONECT   12   13   17                                                       
CONECT   13   12   21                                                       
CONECT   14    4    5   18                                                  
CONECT   15    6    7   20                                                  
CONECT   16    8    9   22                                                  
CONECT   17   12   19   20                                                  
CONECT   18   10   14   23                                                  
CONECT   19   11   17   25                                                  
CONECT   20   15   17   24                                                  
CONECT   21    1    2   13   25                                             
CONECT   22   16                                                            
CONECT   23   18                                                            
CONECT   24    3   20                                                       
CONECT   25   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone	HMDB

Chemical Formula

C₂₁H₂₀O₄

Average Mass

336.3811 Da

Monoisotopic Mass

336.13616 Da

IUPAC Name

(2E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one

Traditional Name

licoagrochalcone B

CAS Registry Number

Not Available

SMILES

COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1C=CC(C)(C)O2

InChI Identifier

InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+

InChI Key

BOJUBZPEDAAMPG-UXBLZVDNSA-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
Glycyrrhiza glabra	Plant	KNApSAcK
Patrinia villosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retrochalcones

Alternative Parents

Substituents

Retrochalcone
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Anisole
Benzoyl
Styrene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120430 )

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	4.68	ALOGPS
logP	4.33	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.71 m³·mol⁻¹	ChemAxon
Polarizability	37.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035501

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014188

KNApSAcK ID

C00014469

Chemspider ID

4477416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone (NP0060666)

MOL for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

3D MOL for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

3D SDF for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

3D-SDF for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

PDB for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

3D PDB for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

SMILES for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

INCHI for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

Structure for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)

3D Structure for NP0060666 (6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone)