NP-MRD: Showing NP-Card for Isoglycycoumarin (NP0057038)

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Record Information

Version

2.0

Created at

2022-04-28 02:36:21 UTC

Updated at

2022-04-28 02:36:21 UTC

NP-MRD ID

NP0057038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoglycycoumarin

Description

Isoglycycoumarin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Thus, isoglycycoumarin is considered to be a flavonoid lipid molecule. Isoglycycoumarin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Isoglycycoumarin has been detected, but not quantified in, herbs and spices and tea. Isoglycycoumarin is found in Glycyrrhiza aspera, Glycyrrhiza glabra , Glycyrrhiza inflata and Glycyrrhiza uralensis . This could make isoglycycoumarin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310422D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    4.2868    3.3000    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
   -0.7145    2.0625    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
    2.8579    2.4750    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
    5.7158    3.3000    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
    0.7145    2.0625    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
    2.1434    2.0625    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
    2.1434    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
    1.4289    2.4750    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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    0.8250    0.0000 O   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
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  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
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.3393   -2.2070   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -0.8019   -1.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -0.3153   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -0.1894   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.2932    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.6341    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.5046    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.8359    2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.7295    2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    1.0497    2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    0.2469    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776    0.1342    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -0.4279    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2138   -0.5399    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453   -0.0976   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0986   -0.2371   -0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708    0.4597   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.5690   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    1.1361   -1.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -0.1024   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.0201    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.4200    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.4493    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -0.7553    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    1.7340    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616    0.4556   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -0.5668   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -2.7534   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -2.6166   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -2.4313   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.0101    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -0.7778    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8993   -0.9800    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7689    0.4909   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.8013   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.4796   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -0.4751   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -1.0149   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141   -0.4162    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -1.6116    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    1.5904    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    2.4931    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677    2.1017   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    0.2876   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    1.4546   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -0.4643   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -1.5992   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 21  2  0
 21 20  1  0
 20 11  2  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4 27  1  0
 27 26  1  0
 26 23  1  0
 23 24  1  0
 23 25  1  0
 23 22  1  0
 11 12  1  0
 12 18  2  0
 18 19  1  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 13  2  0
  4  3  1  0
 13 12  1  0
  7 21  1  0
 22  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 20 37  1  0
  6 31  1  0
 27 46  1  0
 27 47  1  0
 26 44  1  0
 26 45  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 19 36  1  0
 17 35  1  0
 16 34  1  0
 14 33  1  0
 13 32  1  0
M  END


  Mrv0541 05061310422D          

 27 30  0  0  0  0            999 V2000
   -1.5269    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    4.2868    3.3000    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
   -0.7145    2.0625    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
    2.8579    2.4750    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
    5.7158    3.3000    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
    0.7145    2.0625    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
    2.1434    2.0625    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
    2.1434    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
    1.4289    2.4750    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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    0.8250    0.0000 O   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
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  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
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1

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

> <INCHI_KEY>
PHHAXWBLJNBVNS-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98746027778856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.7105831003333325

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.898810436844103

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492768225285783

> <JCHEM_PKA_STRONGEST_BASIC>
-4.573194547544924

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.85649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoglycycoumarin

> <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      -2.850   2.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860   0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   6.160   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
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   25                                                            
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   21                                                       
CONECT    8   11   16                                                       
CONECT    9   14   15                                                       
CONECT   10   17   18                                                       
CONECT   11    4    8   22                                                  
CONECT   12    5   14   16                                                  
CONECT   13    6   18   19                                                  
CONECT   14    9   12   20                                                  
CONECT   15    9   17   19                                                  
CONECT   16    8   12   23                                                  
CONECT   17   10   15   26                                                  
CONECT   18   10   13   27                                                  
CONECT   19   13   15   25                                                  
CONECT   20   14   24   26                                                  
CONECT   21    1    2    7   27                                             
CONECT   22   11                                                            
CONECT   23   16                                                            
CONECT   24   20                                                            
CONECT   25    3   19                                                       
CONECT   26   17   20                                                       
CONECT   27   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
3-(2,4-Dihydroxyphenyl)-7,8-dihydro-5-methoxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']bipyran-2-one, 9ci	HMDB

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3799 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

3-(2,4-dihydroxyphenyl)-5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

isoglycycoumarin

CAS Registry Number

Not Available

SMILES

COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1

InChI Identifier

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

InChI Key

PHHAXWBLJNBVNS-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 aspera	Plant	KNApSAcK
Glycyrrhiza glabra	Plant	KNApSAcK
Glycyrrhiza inflata	Plant	KNApSAcK
Glycyrrhiza uralensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Hydroxyisoflavonoids

Direct Parent

Hydroxyisoflavonoids

Alternative Parents

Substituents

Isoflav-3-enone skeleton
Hydroxyisoflavonoid
Pyranocoumarin
Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Coumarin
Chromane
Benzopyran
1-benzopyran
Resorcinol
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Other Flavonoids (LMPK12160020 )

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	3.98	ALOGPS
logP	3.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.86 m³·mol⁻¹	ChemAxon
Polarizability	38.99 Å³	ChemAxon
Number of Rings	4	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

HMDB0038873

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018319

KNApSAcK ID

C00010041

Chemspider ID

24846665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14187587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isoglycycoumarin (NP0057038)

MOL for NP0057038 (Isoglycycoumarin)

3D MOL for NP0057038 (Isoglycycoumarin)

3D SDF for NP0057038 (Isoglycycoumarin)

3D-SDF for NP0057038 (Isoglycycoumarin)

PDB for NP0057038 (Isoglycycoumarin)

3D PDB for NP0057038 (Isoglycycoumarin)

SMILES for NP0057038 (Isoglycycoumarin)

INCHI for NP0057038 (Isoglycycoumarin)

Structure for NP0057038 (Isoglycycoumarin)

3D Structure for NP0057038 (Isoglycycoumarin)