NP-MRD: Showing NP-Card for 5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone (NP0001748)

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Record Information

Version

1.0

Created at

2020-10-20 20:25:34 UTC

Updated at

2020-11-24 22:27:39 UTC

NP-MRD ID

NP0001748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone

Description

5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone is found in Erythrina poeppigiana. It was first documented in 2002 (PMID: 26389497). Based on a literature review very few articles have been published on 5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-4H-chromen-4-one (PMID: 26389486) (PMID: 26389480) (PMID: 26389479) (PMID: 26389458).

Structure

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


  Mrv1652306202120223D          

 46 48  0  0  0  0            999 V2000
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M  END

NP0001748
     RDKit          3D

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M  END


  Mrv1652306202120223D          

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 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C(=C([H])OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-12(2)4-5-14-8-13(6-7-17(14)22)16-11-26-19-10-15(25-3)9-18(23)20(19)21(16)24/h4,6-11,22-23H,5H2,1-3H3

> <INCHI_KEY>
UOGDKDPIOBUDLU-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.386

> <EXACT_MASS>
352.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.527112623043145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.951333445

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.783629478712523

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.317633064946894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.737554530638627

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
100.40800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001748
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.2365    0.2718   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -0.6180   -1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -0.3122   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    0.9247   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    1.1604    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.3931    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    0.1818    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.3637    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.4892    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.6405    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.4349    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.1902    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    0.3742    2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.0653    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.1483    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -0.6915    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.1387   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -0.0496   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    0.2654   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953   -0.4101   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    1.4128   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -0.8645    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.8437   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.0161   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -1.0825   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -1.2820   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375    1.1303   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1424   -0.3118   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    0.5920   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.6794   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.1470    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.5186    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.8683    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.6052    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -1.8975   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -1.7267    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    0.5333   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.8980    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3499    0.4080    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -1.0825   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    2.0021   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8893    2.0787   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704    0.9292   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.3630   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -2.6750   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -2.2637   -1.3260 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 25  7  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.117  -0.286  -2.690  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.164   0.212  -1.757  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.911  -0.334  -1.802  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.484  -1.335  -2.677  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.170  -1.801  -2.612  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.826  -2.783  -3.503  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.274  -1.275  -1.677  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.883  -1.748  -1.585  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.495  -2.635  -2.341  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.014  -1.105  -0.562  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.395  -1.491  -0.363  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.754  -2.839  -0.240  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.086  -3.208  -0.035  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.073  -2.227   0.044  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.374  -2.584   0.257  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.753  -0.873  -0.090  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.800   0.213   0.002  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.855   0.828   1.376  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.500   2.073   1.753  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.930   3.128   0.846  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.654   2.509   3.187  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.406  -0.519  -0.291  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.583  -0.163   0.207  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.880   0.285   0.138  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.700  -0.278  -0.806  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.013   0.191  -0.867  0.00  0.00           C+0
HETATM   27  H   UNK     0      -9.057   0.249  -2.525  0.00  0.00           H+0
HETATM   28  H   UNK     0      -8.307  -1.352  -2.528  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.799  -0.091  -3.719  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.144  -1.772  -3.418  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.880  -3.012  -3.354  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.002  -3.620  -0.302  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.330  -4.261   0.060  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.429  -3.553   0.304  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.792  -0.188  -0.238  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.610   0.955  -0.780  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.255   0.151   2.132  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.759   2.781  -0.175  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.965   3.473   1.233  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.608   3.986   0.796  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.320   3.375   3.250  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.074   1.720   3.820  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.681   2.787   3.605  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.155   0.536  -0.396  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.065   0.363   1.001  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.343   0.970  -0.184  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   26                                                  
CONECT    4    5    3   30                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   31                                                       
CONECT    7    5    8   25                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   23                                                  
CONECT   11   10   22   12                                                  
CONECT   12   13   11   32                                                  
CONECT   13   14   12   33                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   34                                                       
CONECT   16   22   14   17                                                  
CONECT   17   16   18   35   36                                             
CONECT   18   17   19   37                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   38   39   40                                             
CONECT   21   19   41   42   43                                             
CONECT   22   11   16   44                                                  
CONECT   23   10   24   45                                                  
CONECT   24   25   23                                                       
CONECT   25   26   24    7                                                  
CONECT   26   25    3   46                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   15                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   20                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

COMPND    NP0001748
HETATM    1  C1  UNL     1       8.237   0.272  -1.323  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.149  -0.618  -1.324  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.903  -0.312  -0.850  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.621   0.925  -0.327  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.328   1.160   0.135  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.994   2.393   0.672  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.361   0.182   0.069  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.065   0.364   0.512  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.766   1.489   0.999  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.126  -0.640   0.428  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.238  -0.435   0.893  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.470   0.190   2.097  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.772   0.374   2.504  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.835  -0.065   1.711  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.107   0.148   2.173  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.624  -0.691   0.506  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.761  -1.139  -0.308  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.443  -0.050  -1.037  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.719   0.265  -0.914  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.695  -0.410  -0.030  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.232   1.413  -1.748  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.306  -0.865   0.119  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.509  -1.844  -0.112  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.727  -2.016  -0.529  1.00  0.00           O  
HETATM   25  C20 UNL     1       3.635  -1.083  -0.462  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.926  -1.282  -0.910  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.038   1.130  -1.984  1.00  0.00           H  
HETATM   28  H2  UNL     1       9.142  -0.312  -1.660  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.387   0.592  -0.250  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.367   1.679  -0.276  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.672   3.147   0.742  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.383   0.519   2.688  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.935   0.868   3.456  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.305   0.605   3.053  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.337  -1.898  -1.032  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.504  -1.727   0.271  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.842   0.533  -1.727  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.252  -0.898   0.855  1.00  0.00           H  
HETATM   39  H13 UNL     1      -7.350   0.408   0.388  1.00  0.00           H  
HETATM   40  H14 UNL     1      -7.348  -1.083  -0.619  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.401   2.002  -2.162  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.889   2.079  -1.191  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.770   0.929  -2.604  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.155  -1.363  -0.839  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.799  -2.675  -0.201  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.153  -2.264  -1.326  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8   25
CONECT    8    9    9   10
CONECT   10   11   23   23
CONECT   11   12   12   22
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   16
CONECT   15   34
CONECT   16   17   22   22
CONECT   17   18   35   36
CONECT   18   19   19   37
CONECT   19   20   21
CONECT   20   38   39   40
CONECT   21   41   42   43
CONECT   22   44
CONECT   23   24   45
CONECT   24   25
CONECT   25   26   26
CONECT   26   46
END

NP0001748
     RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    8.2365    0.2718   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -0.6180   -1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -0.3122   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    0.9247   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    1.1604    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.3931    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    0.1818    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.3637    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.4892    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.6405    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.4349    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.1902    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    0.3742    2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.0653    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069    0.1483    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -0.6915    0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.1387   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -0.0496   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    0.2654   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953   -0.4101   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    1.4128   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -0.8645    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.8437   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.0161   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -1.0825   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -1.2820   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375    1.1303   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1424   -0.3118   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    0.5920   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.6794   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.1470    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.5186    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.8683    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.6052    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366   -1.8975   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036   -1.7267    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    0.5333   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.8980    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3499    0.4080    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -1.0825   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009    2.0021   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8893    2.0787   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704    0.9292   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.3630   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -2.6750   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -2.2637   -1.3260 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26  3  1  0
 25  7  1  0
 22 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Mass

352.3860 Da

Monoisotopic Mass

352.13107 Da

IUPAC Name

5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-4H-chromen-4-one

Traditional Name

5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C(CC=C(C)C)=C1

InChI Identifier

InChI=1S/C21H20O5/c1-12(2)4-5-14-8-13(6-7-17(14)22)16-11-26-19-10-15(25-3)9-18(23)20(19)21(16)24/h4,6-11,22-23H,5H2,1-3H3

InChI Key

UOGDKDPIOBUDLU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz, CHCL₃(Solvent-Peak), simulated)	Rgf8b			2020-10-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Erythrina poeppigiana	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic 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	4.24	ALOGPS
logP	4.95	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.41 m³·mol⁻¹	ChemAxon
Polarizability	38.53 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

44481783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Lung Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389497 ]
Authors unspecified: Endometrial Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389486 ]
Authors unspecified: Ewing Sarcoma and Undifferentiated Small Round Cell Sarcomas of Bone and Soft Tissue Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389480 ]
Authors unspecified: Bladder Cancer Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389479 ]
Authors unspecified: Adult Central Nervous System Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389458 ]

Showing NP-Card for 5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone (NP0001748)

MOL for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

3D MOL for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

3D SDF for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

3D-SDF for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

PDB for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

3D PDB for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

SMILES for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

INCHI for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

Structure for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)

3D Structure for NP0001748 (5,4′-dihydroxy-7-methoxy-3′- (3-methylbuten-2-yl)isoflavone)