NP-MRD: Showing NP-Card for 5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone (NP0056903)

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Record Information

Version

2.0

Created at

2022-04-28 02:30:44 UTC

Updated at

2022-04-28 02:30:44 UTC

NP-MRD ID

NP0056903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone

Description

Gancaonin N belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, gancaonin N is considered to be a flavonoid lipid molecule. Gancaonin N is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Gancaonin N has been detected, but not quantified in, herbs and spices. 5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone is found in Glycyrrhiza uralensis . This could make gancaonin N a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209392D          

 27 29  0  0  0  0            999 V2000
   -3.2146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  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
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    7.5621    0.8029    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    1.5766    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181    1.1885    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    0.1389    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -0.1923    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.5103   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    0.0976   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -0.0919   -2.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.4793   -2.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.6943   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -1.1054   -2.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -1.3408   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -1.7507   -1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -1.1712   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -1.3957    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -0.1563    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4952    0.0532    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653   -1.0122    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0519    1.3264    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.7627    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -0.5958    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.5359   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.1319   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    0.0158    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.5490   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089    2.2470   -2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.8912   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    0.9609    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753    1.0803    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5935   -0.2599    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -0.4076    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -1.0091    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.0795   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.2402   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -1.8708   -2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -2.0639    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -2.0093    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    0.6034    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365   -1.1965   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461   -1.9736    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113   -0.6793    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498    2.1127    1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390    1.1872    2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242    1.6954    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908   -0.7408    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    3.0156   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291    2.7348   -0.9672 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  1  0
 25 27  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 22  2  0
 22 20  1  0
 20 21  1  0
 20 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 22 23  1  0
 23 24  2  0
 27  3  1  0
 23  7  1  0
 11 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 26 46  1  0
 27 47  1  0
  8 33  1  0
 21 45  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 13 35  1  0
 11 34  1  0
M  END


  Mrv0541 02241209392D          

 27 29  0  0  0  0            999 V2000
   -3.2146   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  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
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3

> <INCHI_KEY>
STFVTZQCNYBLNE-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09461044918391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.647768123333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.466997312184327

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.414148352509229

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7237084222314225

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.3889

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancaonin N

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.001  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.666   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.335  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.000  -2.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.000   0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.000   1.925   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.666   1.925   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.000  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.332   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.666  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.001   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.001   1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.666   2.694   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.332   1.925   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.000   2.694   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.667  -0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.332   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.332   1.925   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.332   2.694   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.667   1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.000  -1.925   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.666  -2.694   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.666  -2.694   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   11                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1   20   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26    6   25                                                       
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
2',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone	HMDB
5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3799 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

gancaonin N

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O

InChI Identifier

InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3

InChI Key

STFVTZQCNYBLNE-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
Glycyrrhiza uralensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050297 )

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	3.72	ALOGPS
logP	4.65	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.39 m³·mol⁻¹	ChemAxon
Polarizability	39.09 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

HMDB0038528

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017912

KNApSAcK ID

C00009889

Chemspider ID

10211355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14604080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone (NP0056903)

MOL for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

3D MOL for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

3D SDF for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

3D-SDF for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

PDB for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

3D PDB for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

SMILES for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

INCHI for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

Structure for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)

3D Structure for NP0056903 (5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone)