NP-MRD: Showing NP-Card for Semilicoisoflavone B (NP0056894)

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Record Information

Version

2.0

Created at

2022-04-28 02:30:27 UTC

Updated at

2022-04-28 02:30:27 UTC

NP-MRD ID

NP0056894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Semilicoisoflavone B

Description

Semilicoisoflavone B belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, semilicoisoflavone b is considered to be a flavonoid lipid molecule. Semilicoisoflavone B is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Semilicoisoflavone B has been detected, but not quantified in, root vegetables. Semilicoisoflavone B is found in Glycyrrhiza aspera, Glycyrrhiza glabra , Glycyrrhiza inflata , Glycyrrhiza sp. and Glycyrrhiza uralensis . Semilicoisoflavone B was first documented in 2010 (PMID: 20460778). This could make semilicoisoflavone b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308172D          

 26 29  0  0  0  0            999 V2000
   -1.5269   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    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   -2.8875    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   -3.7125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.4989   -1.1253    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -0.3669   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7817    0.3573   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -1.3203   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.2689   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.2735   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -0.2178   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    0.7363    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.7834    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.9800   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.0561   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.9887   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    1.1408   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    0.0181   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427    0.1363   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -1.2182    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -1.3944    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -2.6740    0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.2654    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -0.3668    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -1.4565    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    1.6362    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.6220    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256    2.5434    1.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.6387    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194    0.5503    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -1.6615    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -1.8629    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -0.3467    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    1.2394   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.3564   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5292    0.7293   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -2.0874   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.0054   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.9448   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    2.8870   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    2.1098   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -0.6897   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961   -2.1145    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -3.0332    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    2.3914    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    2.5059    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 26  1  0
 26 25  1  0
 25 23  2  0
 23 24  1  0
 23 22  1  0
 22  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  4  2  1  0
 20  9  1  0
  6 25  1  0
 19 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
 24 42  1  0
 22 41  1  0
  7 35  1  0
  5 34  1  0
  4 33  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
M  END


  Mrv0541 05061308172D          

 26 29  0  0  0  0            999 V2000
   -1.5269   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    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   -2.8875    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   -3.7125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3

> <INCHI_KEY>
LWZACZCRAUQSLH-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.3374

> <EXACT_MASS>
352.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.371464643151775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.9774957916666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.888480785852547

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606502172009067

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822135418042659

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
96.07629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
semilicoisoflavone B

> <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  -6.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860  -8.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   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  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4   10                                                       
CONECT    4    3   20                                                       
CONECT    5   10   11                                                       
CONECT    6   11   15                                                       
CONECT    7   12   14                                                       
CONECT    8   12   16                                                       
CONECT    9   13   25                                                       
CONECT   10    3    5   19                                                  
CONECT   11    5    6   13                                                  
CONECT   12    7    8   21                                                  
CONECT   13    9   11   18                                                  
CONECT   14    7   17   22                                                  
CONECT   15    6   19   23                                                  
CONECT   16    8   17   25                                                  
CONECT   17   14   16   18                                                  
CONECT   18   13   17   24                                                  
CONECT   19   10   15   26                                                  
CONECT   20    1    2    4   26                                             
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25    9   16                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
5,7,8'-Trihydroxy-2',2'-dimethyl-2'H-(3,6')bi(1-benzopyranyl)-4-one	ChEBI
5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one	ChEBI
5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₆O₆

Average Mass

352.3374 Da

Monoisotopic Mass

352.09469 Da

IUPAC Name

5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one

Traditional Name

semilicoisoflavone B

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3

InChI Key

LWZACZCRAUQSLH-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 sp.	Plant	KNApSAcK
Glycyrrhiza uralensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

7-hydroxyisoflavones (CHEBI:69093 )
Isoflavonoids (LMPK12050248 )

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	4.03	ALOGPS
logP	3.98	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-4.8	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	1	ChemAxon
Refractivity	96.08 m³·mol⁻¹	ChemAxon
Polarizability	36.37 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

HMDB0035184

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013827

KNApSAcK ID

C00009880

Chemspider ID

4587677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481948

PDB ID

Not Available

ChEBI ID

69093

Good Scents ID

Not Available

References

General References

Lee YS, Kim SH, Jung SH, Kim JK, Pan CH, Lim SS: Aldose reductase inhibitory compounds from Glycyrrhiza uralensis. Biol Pharm Bull. 2010;33(5):917-21. doi: 10.1248/bpb.33.917. [PubMed:20460778 ]

Showing NP-Card for Semilicoisoflavone B (NP0056894)

MOL for NP0056894 (Semilicoisoflavone B)

3D MOL for NP0056894 (Semilicoisoflavone B)

3D SDF for NP0056894 (Semilicoisoflavone B)

3D-SDF for NP0056894 (Semilicoisoflavone B)

PDB for NP0056894 (Semilicoisoflavone B)

3D PDB for NP0056894 (Semilicoisoflavone B)

SMILES for NP0056894 (Semilicoisoflavone B)

INCHI for NP0056894 (Semilicoisoflavone B)

Structure for NP0056894 (Semilicoisoflavone B)

3D Structure for NP0056894 (Semilicoisoflavone B)