NP-MRD: Showing NP-Card for sophoraflavanone b (NP0209739)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 07:16:30 UTC

Updated at

2022-09-05 07:16:30 UTC

NP-MRD ID

NP0209739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sophoraflavanone b

Description

(S)-4',5,7-Trihydroxy-8-prenylflavanone belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, (S)-4',5,7-trihydroxy-8-prenylflavanone is considered to be a flavonoid lipid molecule (S)-4',5,7-Trihydroxy-8-prenylflavanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (S)-4',5,7-Trihydroxy-8-prenylflavanone is found, on average, in the highest concentration within beers. sophoraflavanone b is found in Angelica keiskei, Artocarpus altilis, Azadirachta indica, Brosimum acutifolium, Cullen corylifolium, Erythrina variegata, Flourensia riparia, Glycosmis chlorosperma, Glycyrrhiza uralensis, Humulus lupulus, Lespedeza cyrtobotrya, Macaranga conifera, Macaranga denticulata, Maclura cochinchinensis, Maclura pomifera, Maclura tricuspidata, Marshallia mohrii, Sophora alopecuroides, Sophora flavescens, Sophora moorcroftiana, Sophora tomentosa, Wyethia angustifolia, Wyethia glabra and Wyethia mollis. This could make (S)-4',5,7-trihydroxy-8-prenylflavanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.1952    3.0694   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.8027    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    1.4217    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.0712    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -0.1958    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -1.3293    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.2808    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -2.2018    0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -3.3742   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -3.5014   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -4.5613   -2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -2.5456   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -1.4659   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -0.5343    0.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.2124   -0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7147    0.6002   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    0.2604    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.0085    1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496    2.1366    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466    2.8487    1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    2.4771   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    1.7227   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.3772   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -2.6032   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -3.7133   -1.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    3.2282   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    3.9200    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    2.8854   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    2.3335    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    1.0453    2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    0.6826    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    1.4248   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -0.3396    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -0.0865    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -1.4721    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -4.1133   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -4.8109   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.4681   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -0.6251    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369    0.7096    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    3.6157    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    3.3587   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    2.0331   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.1457   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -1.6346   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  7  6  1  0
 22 16  1  0
 12 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 15 38  1  6
 23 44  1  0
 23 45  1  0
 11 37  1  0
  9 36  1  0
  8 35  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
M  END


  Mrv1652310051707342D          

 25 27  0  0  0  0            999 V2000
    2.1434   -2.8875    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   -1.6500    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
    5.7158   -0.0000    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
    6.4302   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.1434    1.2375    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3

> <INCHI_KEY>
LPEPZZAVFJPLNZ-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3784170411018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.563675049666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.173601984916239

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690620053050337

> <JCHEM_PKA_STRONGEST_BASIC>
-4.960717116113241

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
95.53259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sophoraflavanone B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    8   11                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8    3   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    5   18                                                  
CONECT   13    6    7   21                                                  
CONECT   14    8   15   20                                                  
CONECT   15    9   14   22                                                  
CONECT   16    9   19   23                                                  
CONECT   17   10   19   24                                                  
CONECT   18   10   12   25                                                  
CONECT   19   16   17   20                                                  
CONECT   20   14   19   25                                                  
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Mass

340.3750 Da

Monoisotopic Mass

340.13107 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

sophoraflavanone B

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3

InChI Key

LPEPZZAVFJPLNZ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Angelica keiskei	LOTUS Database	35616633
Artocarpus altilis	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Brosimum acutifolium	LOTUS Database	35616633
Cullen corylifolium	LOTUS Database	35616633
Erythrina variegata	LOTUS Database	35616633
Flourensia riparia	LOTUS Database	35616633
Glycosmis chlorosperma	LOTUS Database	35616633
Glycyrrhiza uralensis	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Lespedeza cyrtobotrya	LOTUS Database	35616633
Macaranga conifera	LOTUS Database	35616633
Macaranga denticulata	LOTUS Database	35616633
Maclura cochinchinensis	LOTUS Database	35616633
Maclura pomifera	LOTUS Database	35616633
Maclura tricuspidata	LOTUS Database	35616633
Marshallia mohrii	LOTUS Database	35616633
Sophora alopecuroides	LOTUS Database	35616633
Sophora flavescens	LOTUS Database	35616633
Sophora moorcroftiana	LOTUS Database	35616633
Sophora tomentosa	LOTUS Database	35616633
Wyethia angustifolia	LOTUS Database	35616633
Wyethia glabra	LOTUS Database	35616633
Wyethia mollis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

8-prenylated flavanone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140279 )

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	3.23	ALOGPS
logP	4.56	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.53 m³·mol⁻¹	ChemAxon
Polarizability	36.38 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

HMDB0148182

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012291

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

509245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for sophoraflavanone b (NP0209739)

MOL for NP0209739 (sophoraflavanone b)

3D MOL for NP0209739 (sophoraflavanone b)

3D SDF for NP0209739 (sophoraflavanone b)

3D-SDF for NP0209739 (sophoraflavanone b)

PDB for NP0209739 (sophoraflavanone b)

3D PDB for NP0209739 (sophoraflavanone b)

SMILES for NP0209739 (sophoraflavanone b)

INCHI for NP0209739 (sophoraflavanone b)

Structure for NP0209739 (sophoraflavanone b)

3D Structure for NP0209739 (sophoraflavanone b)