NP-MRD: Showing NP-Card for 5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone (NP0056910)

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Record Information

Version

2.0

Created at

2022-04-28 02:30:58 UTC

Updated at

2022-04-28 02:30:58 UTC

NP-MRD ID

NP0056910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone

Description

Gancaonin M belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Thus, gancaonin m is considered to be a flavonoid lipid molecule. Gancaonin M is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Gancaonin M has been detected, but not quantified in, herbs and spices. 5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone is found in Hedysarum multijugum and Glycyrrhiza uralensis . This could make gancaonin m a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310432D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    6.4302    4.5375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    3.5724    2.0625    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
    1.4289    2.4750    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 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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.2254   -0.7694    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -1.1345    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -0.8485    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -0.1355   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721    0.1390   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -0.3197    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.0796    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -1.1003    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.8257    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.3839   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    0.5526   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -0.6516   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.3662    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -0.9096   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.8800   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502   -0.4989    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    1.7829   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    2.0374   -1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    2.8538   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    2.7011   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    3.7460   -1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    1.4488   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    1.2030   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    2.0869   -0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -1.0265    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -1.3007    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    0.2037    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207   -1.5484    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152   -0.6740   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    0.2188   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    0.6958   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -2.1076    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.3416   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.2461    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    0.3545    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.7301   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126   -1.9255   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -2.9247   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464   -0.0085   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    0.2809    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3728   -1.3450    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755    1.5287   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    3.8218   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    3.9083   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -1.3915    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.8585    2.4930 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 25  1  0
 25 26  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 26  3  1  0
 23  7  1  0
 22 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 25 45  1  0
 26 46  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
M  END


  Mrv0541 05061310432D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    6.4302    4.5375    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    3.5724    2.0625    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
    1.4289    2.4750    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 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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3

> <INCHI_KEY>
DDLPIQXHEKZHQX-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.239549484733985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.951333445

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.259977890219908

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.423542161774479

> <JCHEM_PKA_STRONGEST_BASIC>
-4.71815282072926

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
100.40799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancanin M

> <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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   8.470   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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   25                                                            
CONECT    4    9   12                                                       
CONECT    5    7   13                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9    4   15                                                       
CONECT   10   17   18                                                       
CONECT   11   16   26                                                       
CONECT   12    1    2    4                                                  
CONECT   13    5    6   16                                                  
CONECT   14    7    8   25                                                  
CONECT   15    9   17   21                                                  
CONECT   16   11   13   20                                                  
CONECT   17   10   15   22                                                  
CONECT   18   10   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   16   19   24                                                  
CONECT   21   15   19   26                                                  
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   20                                                            
CONECT   25    3   14                                                       
CONECT   26   11   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone	HMDB
Gancanin m	HMDB

Chemical Formula

C₂₁H₂₀O₅

Average Mass

352.3805 Da

Monoisotopic Mass

352.13107 Da

IUPAC Name

5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancanin M

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3

InChI Key

DDLPIQXHEKZHQX-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
Corethrodendron multijugum	Plant	KNApSAcK
Glycyrrhiza uralensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050226 )

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	4.26	ALOGPS
logP	4.95	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.41 m³·mol⁻¹	ChemAxon
Polarizability	38.24 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

HMDB0038903

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018367

KNApSAcK ID

C00009897

Chemspider ID

10211354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14604078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone (NP0056910)

MOL for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

3D MOL for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

3D SDF for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

3D-SDF for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

PDB for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

3D PDB for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

SMILES for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

INCHI for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

Structure for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)

3D Structure for NP0056910 (5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone)