NP-MRD: Showing NP-Card for 2,3-Dihydroisoginkgetin (NP0137666)

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Record Information

Version

2.0

Created at

2022-05-31 16:02:36 UTC

Updated at

2022-05-31 16:02:36 UTC

NP-MRD ID

NP0137666

Secondary Accession Numbers

NP0024817

Natural Product Identification

Common Name

2,3-Dihydroisoginkgetin

Description

2,3-Dihydroisoginkgetin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2,3-Dihydroisoginkgetin was first documented in 2004 (PMID: 15481245). Based on a literature review very few articles have been published on 2,3-Dihydroisoginkgetin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119063D          

 66 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119063D          

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M  END
> <DATABASE_ID>
NP0137666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(=C(OC([H])([H])[H])C([H])=C1[H])C1=C2OC(=C([H])C(=O)C2=C(O[H])C([H])=C1O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1

> <INCHI_KEY>
DAZOCAXXKGNMBF-MHZLTWQESA-N

> <FORMULA>
C32H24O10

> <MOLECULAR_WEIGHT>
568.534

> <EXACT_MASS>
568.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.83410770551172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.507564841999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.687521030734763

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.260372802605729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.541298951574387

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
152.24649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.726   1.685   1.769  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.625   2.051   0.944  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.382   1.951   1.510  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.073   1.260   2.680  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.744   1.167   3.113  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.702   1.771   2.392  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.710   1.654   2.814  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.075   1.675   4.103  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.499   1.557   4.441  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.881   1.554   5.606  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.449   1.446   3.328  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.824   1.341   3.554  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.376   1.325   4.806  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.701   1.251   2.480  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.203   1.272   1.177  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.137   1.198   0.177  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.823   1.363   0.918  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.285   1.360  -0.458  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.790   0.153  -0.996  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.227   0.099  -2.278  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.651  -1.171  -2.898  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.735  -2.476  -2.115  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.762  -2.456  -0.972  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.938  -3.094   0.063  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.469  -1.670  -1.154  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.472  -1.646  -0.178  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.378  -2.326   1.007  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.633  -0.909  -0.388  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.781  -0.195  -1.574  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.880   0.583  -1.792  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.803  -0.233  -2.563  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.633  -0.959  -2.343  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.301  -0.933  -3.346  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.193   1.285  -3.030  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.690   2.487  -2.518  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.231   2.536  -1.233  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.746   3.664  -0.649  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.579   4.896  -1.338  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.951   1.451   2.023  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.602   1.543   1.761  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.028   2.463   1.218  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.355   2.554   0.785  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.644   1.946   1.235  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.720   2.239   2.714  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.739   0.604   1.944  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.833   0.752   3.264  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.535   0.587   4.009  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.386   1.783   4.930  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.649   1.400   5.465  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.771   1.174   2.654  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.710   1.446  -0.661  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.848  -0.738  -0.373  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.237  -1.334  -3.813  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.453  -3.322  -2.754  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.747  -2.650  -1.736  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.516  -2.800   1.017  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.404  -0.899   0.375  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.276   0.801  -0.926  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.940   0.326  -3.484  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.762   1.280  -4.031  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.633   3.366  -3.151  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.520   5.112  -1.514  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.147   4.902  -2.275  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.980   5.692  -0.702  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.251   2.936   0.620  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.580   3.084  -0.138  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    4   42    2                                                  
CONECT    4    5    3   46                                                  
CONECT    5    6    4   47                                                  
CONECT    6    5   41    7                                                  
CONECT    7    8   40    6                                                  
CONECT    8    9    7   48                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   39    9                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   49                                                       
CONECT   14   15   12   50                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   51                                                       
CONECT   17   18   15   39                                                  
CONECT   18   17   19   36                                                  
CONECT   19   20   18   52                                                  
CONECT   20   21   19   34                                                  
CONECT   21   22   33   20   53                                             
CONECT   22   21   23   54   55                                             
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   32   26   23                                                  
CONECT   26   27   28   25                                                  
CONECT   27   26   56                                                       
CONECT   28   29   26   57                                                  
CONECT   29   30   28   31                                                  
CONECT   30   29   58                                                       
CONECT   31   29   32   59                                                  
CONECT   32   25   31   33                                                  
CONECT   33   21   32                                                       
CONECT   34   35   20   60                                                  
CONECT   35   36   34   61                                                  
CONECT   36   37   18   35                                                  
CONECT   37   36   38                                                       
CONECT   38   37   62   63   64                                             
CONECT   39   17   11   40                                                  
CONECT   40   39    7                                                       
CONECT   41    6   42   65                                                  
CONECT   42    3   41   66                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    8                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   38                                                            
CONECT   63   38                                                            
CONECT   64   38                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
    5.7262    1.6849    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    2.0510    0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.9512    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.2602    2.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    1.1674    3.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    1.7707    2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.6537    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.6749    4.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    1.5569    4.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    1.5541    5.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    1.4458    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.3411    3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758    1.3251    4.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    1.2510    2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.2723    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    1.1977    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2845    1.3597   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2273    0.0990   -2.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -1.1705   -2.8985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7348   -2.4761   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -2.4557   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382   -3.0944    0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -1.6699   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.6458   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -2.3260    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328   -0.9091   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -0.1947   -1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    0.5829   -1.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.2331   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.9590   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.9331   -3.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    1.2845   -3.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    2.4867   -2.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311    2.5357   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    3.6641   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    4.8964   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    1.4512    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    1.5428    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    2.4635    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    2.5541    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.9465    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    2.2389    2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    0.6042    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    0.7518    3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.5866    4.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.7832    4.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    1.4002    5.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    1.1742    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    1.4458   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -0.7377   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.3338   -3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -3.3218   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -2.6497   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.7999    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.8988    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    0.8011   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.3256   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    1.2802   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    3.3663   -3.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    5.1123   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    4.9019   -2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    5.6917   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    2.9355    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    3.0838   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 22 21  1  0
 37 38  1  0
 21 33  1  0
 18 17  1  0
 32 25  2  0
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  5  4  1  0
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  7  6  1  0
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 15 16  1  0
 25 23  1  0
 12 13  1  0
 35 34  2  0
  9 10  2  0
 34 20  1  0
  3  2  1  0
 23 22  1  0
  2  1  1  0
 28 57  1  0
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 21 53  1  6
 30 58  1  0
 27 56  1  0
 19 52  1  0
 35 61  1  0
 34 60  1  0
 38 62  1  0
 38 63  1  0
 38 64  1  0
 14 50  1  0
  8 48  1  0
  5 47  1  0
  4 46  1  0
 42 66  1  0
 41 65  1  0
 16 51  1  0
 13 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₄O₁₀

Average Mass

568.5340 Da

Monoisotopic Mass

568.13695 Da

IUPAC Name

8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

8-{5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

828923-27-9

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(=C(OC([H])([H])[H])C([H])=C1[H])C1=C2OC(=C([H])C(=O)C2=C(O[H])C([H])=C1O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1

InChI Key

DAZOCAXXKGNMBF-MHZLTWQESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	4.73	ALOGPS
logP	5.51	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.26	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	152.25 m³·mol⁻¹	ChemAxon
Polarizability	55.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

17626877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16723322

PDB ID

Not Available

ChEBI ID

65770

Good Scents ID

Not Available

References

General References

Krauze-Baranowska M: Flavonoids from Metasequoia glyptostroboides. Acta Pol Pharm. 2004 May-Jun;61(3):199-202. [PubMed:15481245 ]

Showing NP-Card for 2,3-Dihydroisoginkgetin (NP0137666)

MOL for NP0137666 (2,3-Dihydroisoginkgetin)

3D MOL for NP0137666 (2,3-Dihydroisoginkgetin)

3D SDF for NP0137666 (2,3-Dihydroisoginkgetin)

3D-SDF for NP0137666 (2,3-Dihydroisoginkgetin)

PDB for NP0137666 (2,3-Dihydroisoginkgetin)

3D PDB for NP0137666 (2,3-Dihydroisoginkgetin)

SMILES for NP0137666 (2,3-Dihydroisoginkgetin)

INCHI for NP0137666 (2,3-Dihydroisoginkgetin)

Structure for NP0137666 (2,3-Dihydroisoginkgetin)

3D Structure for NP0137666 (2,3-Dihydroisoginkgetin)