NP-MRD: Showing NP-Card for Belamphenone (NP0001737)

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Record Information

Version

1.0

Created at

2020-10-06 21:59:46 UTC

Updated at

2020-11-24 22:27:34 UTC

NP-MRD ID

NP0001737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Belamphenone

Description

Belamphenone is found in Belamcanda chinensis . Based on a literature review very few articles have been published on 2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethan-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0001737
     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0054   -0.7393   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -0.2929   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.2126    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1552    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.2386   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.2970   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.3998   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.2079   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -0.9027    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -1.9862    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9126    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.2790   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.1957    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.1853    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -0.2928   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -0.2914   -0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -0.7720   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -0.7569   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.3362    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    1.2852    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    2.1263   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    2.5012   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2433   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -2.0893    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.7630    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    0.5722    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.5570    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6556    0.5278   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.1469   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.1438   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  4  1  0
 18 12  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END


  Mrv1533004241503252D          

 18 19  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   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   -2.8875    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
    1.4289   -4.1250    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C(=O)CC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c15-11-3-1-10(2-4-11)14(18)7-9-5-12(16)8-13(17)6-9/h1-6,8,15-17H,7H2

> <INCHI_KEY>
OQYZHGAYVSAUQG-UHFFFAOYSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.246

> <EXACT_MASS>
244.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.117998389024667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.4545371893333336

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.1862300669914

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.746173547567789

> <JCHEM_PKA_STRONGEST_BASIC>
-5.672186310838627

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
67.1254

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001737
     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0054   -0.7393   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -0.2929   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.2126    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1552    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.2386   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.2970   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.3998   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.2079   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -0.9027    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -1.9862    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9126    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.2790   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.1957    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.1853    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -0.2928   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -0.2914   -0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -0.7720   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -0.7569   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.3362    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    1.2852    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    2.1263   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    2.5012   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2433   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -2.0893    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.7630    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    0.5722    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.5570    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6556    0.5278   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.1469   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.1438   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  4  1  0
 18 12  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    NP0001737
HETATM    1  O1  UNL     1      -0.005  -0.739  -1.613  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.520  -0.293  -0.569  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.303   0.213   0.517  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.743   0.155   0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.353   1.239  -0.309  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.705   1.297  -0.575  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.301   2.400  -1.179  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.477   0.208  -0.218  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.905  -0.903   0.386  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.697  -1.986   0.737  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.548  -0.913   0.630  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.958  -0.279  -0.440  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.614   0.196   0.677  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.997   0.185   0.748  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.759  -0.293  -0.281  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.154  -0.291  -0.183  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.121  -0.772  -1.407  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.737  -0.757  -1.467  1.00  0.00           C  
HETATM   19  H1  UNL     1       0.066  -0.336   1.454  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.016   1.285   0.692  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.774   2.126  -0.609  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.407   2.501  -2.181  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.550   0.243  -0.423  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.148  -2.089   1.620  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.077  -1.763   1.098  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.028   0.572   1.488  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.505   0.557   1.622  1.00  0.00           H  
HETATM   28  H10 UNL     1      -6.656   0.528  -0.512  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.744  -1.147  -2.212  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.274  -1.144  -2.372  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   19   20
CONECT    4    5    5   11
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    7   22
CONECT    8    9   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   25
CONECT   12   13   13   18
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   16   28
CONECT   17   18   18   29
CONECT   18   30
END

NP0001737
     RDKit          3D

30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0054   -0.7393   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -0.2929   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.2126    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1552    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.2386   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.2970   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    2.3998   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.2079   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -0.9027    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -1.9862    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9126    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.2790   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    0.1957    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    0.1853    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -0.2928   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -0.2914   -0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -0.7720   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -0.7569   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.3362    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    1.2852    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    2.1263   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    2.5012   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2433   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485   -2.0893    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -1.7630    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    0.5722    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    0.5570    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6556    0.5278   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.1469   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.1438   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  4  1  0
 18 12  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂O₄

Average Mass

244.2460 Da

Monoisotopic Mass

244.07356 Da

IUPAC Name

2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethan-1-one

Traditional Name

2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(=O)CC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C14H12O4/c15-11-3-1-10(2-4-11)14(18)7-9-5-12(16)8-13(17)6-9/h1-6,8,15-17H,7H2

InChI Key

OQYZHGAYVSAUQG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400Mz, DMSO, simulated)	Rgf8b			2020-10-06	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Belamcanda chinensis	KNApSAcK Database	22123792
Iris domestica	Plant	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alkyl-phenylketone
Phenylketone
Benzoyl
Resorcinol
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	2.5	ALOGPS
logP	2.45	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.13 m³·mol⁻¹	ChemAxon
Polarizability	25.12 Å³	ChemAxon
Number of Rings	2	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042276

Chemspider ID

9992048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11817393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Belamphenone (NP0001737)

MOL for NP0001737 (Belamphenone)

3D MOL for NP0001737 (Belamphenone)

3D SDF for NP0001737 (Belamphenone)

3D-SDF for NP0001737 (Belamphenone)

PDB for NP0001737 (Belamphenone)

3D PDB for NP0001737 (Belamphenone)

SMILES for NP0001737 (Belamphenone)

INCHI for NP0001737 (Belamphenone)

Structure for NP0001737 (Belamphenone)

3D Structure for NP0001737 (Belamphenone)