NP-MRD: Showing NP-Card for 2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone (NP0060781)

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Record Information

Version

2.0

Created at

2022-04-28 05:46:13 UTC

Updated at

2022-04-28 05:46:13 UTC

NP-MRD ID

NP0060781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone

Description

2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Thus, 2',4',6'-trimethoxy-3,4-methylenedioxydihydrochalcone is considered to be a flavonoid lipid molecule. 2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone is found in Millettia leucantha. 2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502262D          

 25 27  0  0  0  0            999 V2000
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
  3 25  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.3791    0.0367    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -0.2833   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -0.1565   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.4450   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -0.3242   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.6025   -2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -1.0486   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.1110    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.2510    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -0.7492    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    1.4893   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    1.3701   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754    0.4237   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.8910   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.7982   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -1.3951    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -0.0811    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    0.8341    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576    0.0509    1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -1.0693    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062   -2.0855    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.4053    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    0.8377    2.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    1.1371    3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.2704    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430   -0.5274    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4181   -0.1931    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2351    1.1119    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -0.7732   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.7533   -3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.5981   -3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -0.1843   -4.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    1.9632    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    2.2187   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    2.4073   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    1.1792   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -1.1558   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -2.8296   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    1.8656    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097   -0.8468    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -1.4076    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    1.5949    4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    1.9164    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    0.2253    3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    0.4990    1.6001 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  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 18 13  1  0
 17 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 20 40  1  0
 20 41  1  0
 18 39  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv1533004201502262D          

 25 27  0  0  0  0            999 V2000
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(C(=O)CCC2=CC=C3OCOC3=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-21-13-9-17(22-2)19(18(10-13)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h5,7-10H,4,6,11H2,1-3H3

> <INCHI_KEY>
LWJGUEYGORYCIG-UHFFFAOYSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.07247937668619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-1-(2,4,6-trimethoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.96002149

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.06786398026804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240622156734925

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
90.94020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-1-(2,4,6-trimethoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       7.591  13.623   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.925  12.853   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   13                                                       
CONECT   22    8   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22    3                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-1-(2,4,6-trimethoxyphenyl)propan-1-one

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-1-(2,4,6-trimethoxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(C(=O)CCC2=CC=C3OCOC3=C2)C(OC)=C1

InChI Identifier

InChI=1S/C19H20O6/c1-21-13-9-17(22-2)19(18(10-13)23-3)14(20)6-4-12-5-7-15-16(8-12)25-11-24-15/h5,7-10H,4,6,11H2,1-3H3

InChI Key

LWJGUEYGORYCIG-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, 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
Millettia leucantha	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120551 )

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	3.14	ALOGPS
logP	2.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.07	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.94 m³·mol⁻¹	ChemAxon
Polarizability	36.07 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	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

9997593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone (NP0060781)

MOL for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

3D MOL for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

3D SDF for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

3D-SDF for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

PDB for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

3D PDB for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

SMILES for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

INCHI for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

Structure for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)

3D Structure for NP0060781 (2',4',6'-Trimethoxy-3,4-methylenedioxydihydrochalcone)