NP-MRD: Showing NP-Card for 1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione (NP0329148)

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Record Information

Version

2.0

Created at

2022-09-12 13:15:49 UTC

Updated at

2022-09-12 13:15:49 UTC

NP-MRD ID

NP0329148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione

Description

Purpurenone belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. 1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione is found in Lonchocarpus subglaucescens, Millettia erythrocalyx and Tephrosia purpurea. 1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione was first documented in 2014 (PMID: 25116833). Based on a literature review very few articles have been published on Purpurenone (PMID: 32147928).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215152D          

 25 27  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -2.8579    0.8250    0.0000 O   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
   -3.5724   -1.2375    0.0000 C   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
   -5.0013   -0.4125    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
   -0.7145   -1.2375    0.0000 C   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 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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.3034    1.8725   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.9460    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -0.2478    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -1.4234   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -1.5690    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -2.7362   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -0.4575    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -1.0515    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.2794    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.1294    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994   -0.6264    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    0.2071    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    1.5825    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    2.0564    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    1.2471    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.5626   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -2.5284   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -1.3251   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.2116   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    1.0588    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    1.0634    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -0.1227   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0769   -0.2163    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    0.0575   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -1.3207   -0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    2.8219   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.5045   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.2321   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.1265   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.2176    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335   -1.6934    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738   -0.1884    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298    2.2415    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    3.1234    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.6332    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -3.5153   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -3.4065   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    1.9426    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    2.0185    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -0.5730    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2749    0.8210    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442   -0.8252    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718    0.4950   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088   -0.9598   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    0.7003   -1.3089 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 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 19  3  1  0
 15 10  1  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  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
  7 29  1  0
  7 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
M  END


  Mrv1652309122215152D          

 25 27  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -2.8579    0.8250    0.0000 O   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
   -3.5724   -1.2375    0.0000 C   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
   -5.0013   -0.4125    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
   -0.7145   -1.2375    0.0000 C   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 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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC2=C1C=CC(C)(C)O2)C(=O)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

> <INCHI_KEY>
QFTWSMLVOZYJPP-UHFFFAOYSA-N

> <FORMULA>
C21H20O4

> <MOLECULAR_WEIGHT>
336.387

> <EXACT_MASS>
336.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40204179482478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-phenylpropane-1,3-dione

> <JCHEM_LOGP>
3.9203129659999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.410916425849644

> <JCHEM_PKA_STRONGEST_BASIC>
-4.610723019810335

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
97.47860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    4   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18    3   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₄

Average Mass

336.3870 Da

Monoisotopic Mass

336.13616 Da

IUPAC Name

1-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-phenylpropane-1,3-dione

Traditional Name

1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC2=C1C=CC(C)(C)O2)C(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

InChI Key

QFTWSMLVOZYJPP-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
Lonchocarpus subglaucescens	LOTUS Database	35616633
Millettia erythrocalyx	LOTUS Database	35616633
Tephrosia purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones 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

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Alkyl-phenylketone
2,2-dimethyl-1-benzopyran
Butyrophenone
Benzopyran
1-benzopyran
Phenylketone
Anisole
Benzoyl
Phenol ether
Aryl ketone
Aryl alkyl ketone
1,3-diketone
Alkyl aryl ether
1,3-dicarbonyl compound
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.92	ChemAxon
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.48 m³·mol⁻¹	ChemAxon
Polarizability	36.4 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007002

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

101995825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rao AS, Yadav SS, Singh P, Nandal A, Singh N, Ganaie SA, Yadav N, Kumar R, Bhandoria MS, Bansal P: A comprehensive review on ethnomedicine, phytochemistry, pharmacology, and toxicity of Tephrosia purpurea (L.) Pers. Phytother Res. 2020 Aug;34(8):1902-1925. doi: 10.1002/ptr.6657. Epub 2020 Mar 8. [PubMed:32147928 ]
Peng Y, Chen Y, Gao C, Yan T, Cao W, Huang R: A new 1,2-ethanedione benzofurane derivative from Tephrosia purpurea. Nat Prod Res. 2014;28(20):1705-8. doi: 10.1080/14786419.2014.940587. Epub 2014 Aug 12. [PubMed:25116833 ]
LOTUS database [Link]

Showing NP-Card for 1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione (NP0329148)

MOL for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

3D MOL for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

3D SDF for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

3D-SDF for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

PDB for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

3D PDB for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

SMILES for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

INCHI for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

Structure for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)

3D Structure for NP0329148 (1-(5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylpropane-1,3-dione)