NP-MRD: Showing NP-Card for 3'-O-methylloniflavone (NP0031615)

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Record Information

Version

2.0

Created at

2021-06-19 22:38:43 UTC

Updated at

2021-06-30 00:00:18 UTC

NP-MRD ID

NP0031615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-O-methylloniflavone

Provided By

JEOL Database JEOL Logo

Description

2-{4-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. 3'-O-methylloniflavone is found in Lonicera japonica. 3'-O-methylloniflavone was first documented in 2005 (Kumar, N., et al.). Based on a literature review very few articles have been published on 2-{4-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100383D          

 61 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100383D          

 61 66  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0031615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)C([H])=C(O2)C2=C([H])C([H])=C(OC3=C(OC([H])([H])[H])C([H])=C(C([H])=C3[H])C3=C([H])C(=O)C4=C(O3)C([H])=C(O[H])C([H])=C4O[H])C([H])=C2[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H20O10/c1-38-27-8-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)4-7-24(27)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3

> <INCHI_KEY>
DXLYPCUOSGSZGY-UHFFFAOYSA-N

> <FORMULA>
C31H20O10

> <MOLECULAR_WEIGHT>
552.491

> <EXACT_MASS>
552.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
57.03861981691911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-methoxyphenyl}-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.389879012000001

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.857631731879688

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.276732106691099

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7112181030524822

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
148.51199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3-methoxyphenyl}-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.470  -2.363   2.177  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.259  -2.625   1.480  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.196  -1.797   1.727  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.241  -0.645   2.522  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.097   0.151   2.714  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.175   1.354   3.567  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.401   2.511   3.208  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.276   3.674   4.098  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.788   4.754   3.821  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.488   3.491   5.337  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.666   4.534   6.252  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.148   5.787   6.065  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.399   4.326   7.419  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.949   3.069   7.659  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.674   2.818   8.786  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.778   2.024   6.755  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.044   2.239   5.589  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.908   1.176   4.731  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.109  -0.236   2.110  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.166  -1.379   1.314  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.013  -2.143   1.108  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.066  -3.298   0.355  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.499  -3.173  -0.946  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.056  -2.164  -1.802  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.518  -2.119  -3.121  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.408  -3.090  -3.605  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.889  -3.016  -4.999  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.964  -4.106  -5.777  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.442  -3.963  -7.159  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.538  -4.927  -7.910  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.804  -2.613  -7.605  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.270  -2.368  -8.901  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.422  -3.354  -9.838  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.604  -1.073  -9.293  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.468  -0.031  -8.379  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.782   1.252  -8.716  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.005  -0.264  -7.087  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.672  -1.562  -6.700  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.220  -1.736  -5.416  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.832  -4.106  -2.735  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.371  -4.153  -1.415  0.00  0.00           C+0
HETATM   42  H   UNK     0      -4.185  -3.146   1.910  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.321  -2.404   3.261  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.898  -1.403   1.872  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.167  -0.340   3.001  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.953   2.656   2.289  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.341   5.793   5.210  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.527   5.146   8.118  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.706   3.626   9.326  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.214   1.051   6.961  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.021   0.336   2.266  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.109  -1.678   0.864  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.654  -1.417  -1.458  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.164  -1.322  -3.772  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.682  -5.101  -5.457  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.151  -4.208  -9.431  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.964  -0.900 -10.302  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.090   1.268  -9.639  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.906   0.562  -6.388  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.532  -4.870  -3.067  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.700  -4.949  -0.752  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    2   21    4                                                  
CONECT    4    3    5   45                                                  
CONECT    5    6   19    4                                                  
CONECT    6    7   18    5                                                  
CONECT    7    8    6   46                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10   17   11    8                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11   47                                                       
CONECT   13   11   14   48                                                  
CONECT   14   15   13   16                                                  
CONECT   15   14   49                                                       
CONECT   16   14   17   50                                                  
CONECT   17   10   16   18                                                  
CONECT   18    6   17                                                       
CONECT   19    5   20   51                                                  
CONECT   20   19   21   52                                                  
CONECT   21   22   20    3                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25   53                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   40   27                                                  
CONECT   27   26   28   39                                                  
CONECT   28   27   29   55                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   38   32                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   56                                                       
CONECT   34   32   35   57                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   58                                                       
CONECT   37   35   38   59                                                  
CONECT   38   39   31   37                                                  
CONECT   39   27   38                                                       
CONECT   40   26   41   60                                                  
CONECT   41   40   23   61                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   28                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   40                                                            
CONECT   61   41                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

RDKit          3D

61 66  0  0  0  0  0  0  0  0999 V2000
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   -2.2592   -2.6248    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5180   -2.1187   -3.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -3.0902   -3.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -3.0163   -4.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637   -4.1062   -5.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -3.9630   -7.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -4.9271   -7.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -2.6132   -7.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.3675   -8.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -3.3541   -9.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.0732   -9.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.0313   -8.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    1.2520   -8.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.2643   -7.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -1.5621   -6.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -1.7359   -5.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -4.1063   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -4.1528   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -3.1464    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -2.4044    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -1.4030    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.3401    3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    2.6561    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    5.7931    5.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    5.1457    8.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    3.6259    9.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    1.0511    6.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    0.3359    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -1.6781    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -1.4174   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.3220   -3.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -5.1011   -5.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -4.2084   -9.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -0.9003  -10.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    1.2678   -9.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    0.5616   -6.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -4.8695   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -4.9489   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  3  2  1  0
  7  6  2  0
  2  1  1  0
  6 18  1  0
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 11 13  2  0
 24 25  1  0
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 10 11  1  0
 26 40  1  0
  8  9  2  0
 40 41  2  0
 41 23  1  0
 13 14  1  0
 26 27  1  0
 27 28  2  0
  6  5  1  0
  5 19  1  0
 27 39  1  0
 28 29  1  0
 29 31  1  0
 38 39  1  0
 14 16  2  0
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 19 20  2  0
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 20 21  1  0
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 21  3  2  0
 34 35  1  0
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  4  5  2  0
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 37 59  1  0
 33 56  1  0
 36 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₀O₁₀

Average Mass

552.4910 Da

Monoisotopic Mass

552.10565 Da

IUPAC Name

2-{4-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-methoxyphenyl}-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

2-{4-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3-methoxyphenyl}-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)C([H])=C(O2)C2=C([H])C([H])=C(OC3=C(OC([H])([H])[H])C([H])=C(C([H])=C3[H])C3=C([H])C(=O)C4=C(O3)C([H])=C(O[H])C([H])=C4O[H])C([H])=C2[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C31H20O10/c1-38-27-8-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)4-7-24(27)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3

InChI Key

DXLYPCUOSGSZGY-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lonicera japonica	JEOL database	Kumar, N., et al, Phytochemistry 66, 2740 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Diphenylether
Chromone
Diaryl ether
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	5.23	ALOGPS
logP	5.39	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	148.51 m³·mol⁻¹	ChemAxon
Polarizability	57.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

10182451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21574502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kumar, N., et al. (2005). Kumar, N., et al, Phytochemistry 66, 2740 (2005) . Phytochem..

Showing NP-Card for 3'-O-methylloniflavone (NP0031615)

MOL for NP0031615 (3'-O-methylloniflavone)

3D MOL for NP0031615 (3'-O-methylloniflavone)

3D SDF for NP0031615 (3'-O-methylloniflavone)

3D-SDF for NP0031615 (3'-O-methylloniflavone)

PDB for NP0031615 (3'-O-methylloniflavone)

3D PDB for NP0031615 (3'-O-methylloniflavone)

SMILES for NP0031615 (3'-O-methylloniflavone)

INCHI for NP0031615 (3'-O-methylloniflavone)

Structure for NP0031615 (3'-O-methylloniflavone)

3D Structure for NP0031615 (3'-O-methylloniflavone)