NP-MRD: Showing NP-Card for 3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one (NP0287934)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 17:25:39 UTC

Updated at

2022-09-09 17:25:39 UTC

NP-MRD ID

NP0287934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one

Description

3',4',7-Triethoxyisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one is found in Myroxylon peruiferum. Based on a literature review very few articles have been published on 3',4',7-Triethoxyisoflavone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219252D          

 26 28  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    0.0000   -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
    1.4289    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
    2.8579    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    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 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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 11 22  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 26  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    6.9575   -1.7227    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   -0.2570    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    0.5060   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.5782   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.3905   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.4729   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7943   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    0.9012   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.6324   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.2051    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.3355    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    1.5580   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    1.7037   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6131   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    0.7886   -0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    1.9831   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504    3.0050    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -0.6253    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -1.7070    0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -3.0338    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -3.4878   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -0.7731    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.5608    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794   -0.6657    1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -0.0102    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.0998    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8618   -2.3061    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656   -1.9646   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -2.1098    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    0.1042    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3389   -0.1129    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.9298   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.0827   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    2.4606   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    2.6748   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    2.4150   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1147    1.7399   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8450    3.2001    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    2.6282    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    3.9960    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -3.6793    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -3.1699    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -2.6312   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841   -4.2524   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -3.9471   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -1.7380    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -1.1187    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -0.7257    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  2  0
 26  4  1  0
 22 11  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  5 32  1  0
  6 33  1  0
 23 47  1  0
 26 48  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END


  Mrv1652309092219252D          

 26 28  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    0.0000   -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
    1.4289    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
    2.8579    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    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 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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 11 22  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(OCC)C(OCC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-4-23-15-8-9-16-19(12-15)26-13-17(21(16)22)14-7-10-18(24-5-2)20(11-14)25-6-3/h7-13H,4-6H2,1-3H3

> <INCHI_KEY>
CYGZSNBBBWDCLM-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.630040234059095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-diethoxyphenyl)-7-ethoxy-4H-chromen-4-one

> <JCHEM_LOGP>
3.9349784216666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.369837925304147

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
99.3756

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+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       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   18   11                                                       
CONECT   23   10   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    7   26                                                  
CONECT   26   25    4                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.4020 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

3-(3,4-diethoxyphenyl)-7-ethoxy-4H-chromen-4-one

Traditional Name

3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

CCOC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(OCC)C(OCC)=C1

InChI Identifier

InChI=1S/C21H22O5/c1-4-23-15-8-9-16-19(12-15)26-13-17(21(16)22)14-7-10-18(24-5-2)20(11-14)25-6-3/h7-13H,4-6H2,1-3H3

InChI Key

CYGZSNBBBWDCLM-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
Myroxylon peruiferum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen 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	3.93	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.38 m³·mol⁻¹	ChemAxon
Polarizability	39.63 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

23112518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12016832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one (NP0287934)

MOL for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

3D MOL for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

3D SDF for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

3D-SDF for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

PDB for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

3D PDB for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

SMILES for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

INCHI for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

Structure for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)

3D Structure for NP0287934 (3-(3,4-diethoxyphenyl)-7-ethoxychromen-4-one)