NP-MRD: Showing NP-Card for ridiculuflavone A (NP0031055)

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Record Information

Version

2.0

Created at

2021-06-19 22:14:46 UTC

Updated at

2021-06-29 23:59:24 UTC

NP-MRD ID

NP0031055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ridiculuflavone A

Provided By

JEOL Database JEOL Logo

Description

ridiculuflavone A is found in Aristolochia ridicula. ridiculuflavone A was first documented in 2005 (Machado, M. B.,et al.). Based on a literature review very few articles have been published on 2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-4H,4'H-[3,6'-bichromene]-4,4'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100143D          

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M  END

     RDKit          3D

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  Mrv1652306202100143D          

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    1.0403    4.3959    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.6398    3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    5.9882    4.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    7.2120    4.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    5.1167    4.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    3.8784    4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    3.0666    4.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    3.5143    3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    2.2244    2.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    1.5030    2.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.3623    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5946   -7.5099   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -5.6786   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7600    1.0228    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    2.9126    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    2.6387   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3277    2.1371   -3.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.4218   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    6.3351    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    7.3222    5.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    5.3815    5.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    2.2551    4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -0.6113    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 19  1  0  0  0  0
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 21 22  2  0  0  0  0
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 18 16  1  0  0  0  0
 41 14  2  0  0  0  0
 36 34  1  0  0  0  0
 22 23  1  0  0  0  0
 33 31  1  0  0  0  0
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 24 26  1  0  0  0  0
 41  2  1  0  0  0  0
 14 13  1  0  0  0  0
 13  4  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
 39 41  1  0  0  0  0
 14 15  1  0  0  0  0
 31 30  2  0  0  0  0
  2  1  2  0  0  0  0
 26 27  2  0  0  0  0
  4  5  1  0  0  0  0
 27 21  1  0  0  0  0
  5  6  2  0  0  0  0
 30 29  1  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  2  0  0  0  0
 29 28  1  0  0  0  0
  8 10  1  0  0  0  0
 31 32  1  0  0  0  0
 10 12  2  0  0  0  0
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  8  9  1  0  0  0  0
 34 35  1  0  0  0  0
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 22 50  1  0  0  0  0
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 15 48  1  0  0  0  0
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  3 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
 12 47  1  0  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)C2=C(O1)C([H])=C(O[H])C([H])=C2O[H])C1=C(O[H])C2=C(OC(=C([H])C2=O)C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O11/c31-14-4-1-12(2-5-14)30-27(29(39)24-18(35)8-15(32)9-22(24)41-30)26-20(37)11-23-25(28(26)38)19(36)10-21(40-23)13-3-6-16(33)17(34)7-13/h1-11,31-35,37-38H

> <INCHI_KEY>
WBROVFGMEHXSQX-UHFFFAOYSA-N

> <FORMULA>
C30H18O11

> <MOLECULAR_WEIGHT>
554.463

> <EXACT_MASS>
554.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
55.027439051661055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-4H,4'H-[3,6'-bichromene]-4,4'-dione

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.8046549249999995

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.50807886137203

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.700504968561697

> <JCHEM_PKA_STRONGEST_BASIC>
-6.380529529766441

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
146.20280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-[3,6'-bichromene]-4,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -3.8381    2.2814   -3.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6325   -0.6113    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  4  1  0
  4  3  2  0
  3  2  1  0
 39 41  1  0
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 31 30  2  0
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 26 27  2  0
  4  5  1  0
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 12 47  1  0
  9 45  1  0
 11 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  O   UNK     0      -2.013  -2.189   0.787  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.992  -2.507   0.187  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.885  -3.790  -0.521  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.257  -4.087  -1.157  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.435  -5.364  -1.879  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.577  -5.883  -2.707  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.395  -7.088  -3.392  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.803  -7.770  -3.254  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.980  -8.947  -3.922  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.819  -7.267  -2.448  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.977  -7.990  -2.361  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.646  -6.069  -1.762  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.372  -3.264  -1.180  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.304  -2.051  -0.541  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.442  -1.250  -0.585  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.435  -0.010   0.050  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.611   0.690   0.022  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.289   0.482   0.698  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.247   1.857   1.254  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.441   2.837   0.783  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.438   2.675  -0.392  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.831   2.748  -0.239  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.675   2.589  -1.341  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.122   2.366  -2.598  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.908   2.202  -3.700  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.745   2.305  -2.771  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.099   2.464  -1.670  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.338   4.108   1.329  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.040   4.396   2.468  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.819   5.640   3.058  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.521   5.988   4.208  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.272   7.212   4.755  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.446   5.117   4.774  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   3.878   4.176  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.596   3.067   4.768  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.958   3.514   3.025  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.165   2.224   2.361  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.105   1.503   2.696  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.166  -0.362   0.777  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.923   0.067   1.500  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.175  -1.617   0.147  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.747  -4.444  -0.482  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.516  -5.349  -2.842  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.178  -7.485  -4.031  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.883  -9.234  -3.679  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.595  -7.510  -1.783  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.440  -5.679  -1.131  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.337  -1.592  -1.099  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.760   1.023   0.933  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.263   2.913   0.745  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.749   2.639  -1.197  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.838   2.281  -3.431  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.328   2.137  -3.760  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.175   2.422  -1.819  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.105   6.335   2.625  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.827   7.322   5.545  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.002   5.381   5.668  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.690   2.255   4.222  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.633  -0.611   1.431  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   41    3    1                                                  
CONECT    3    4    2   42                                                  
CONECT    4   13    3    5                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   45                                                       
CONECT   10    8   12   11                                                  
CONECT   11   10   46                                                       
CONECT   12   10    5   47                                                  
CONECT   13   14    4                                                       
CONECT   14   41   13   15                                                  
CONECT   15   16   14   48                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   49                                                       
CONECT   18   19   39   16                                                  
CONECT   19   37   20   18                                                  
CONECT   20   19   28   21                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   52                                                       
CONECT   26   24   27   53                                                  
CONECT   27   26   21   54                                                  
CONECT   28   20   29                                                       
CONECT   29   36   30   28                                                  
CONECT   30   31   29   55                                                  
CONECT   31   33   30   32                                                  
CONECT   32   31   56                                                       
CONECT   33   34   31   57                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   58                                                       
CONECT   36   29   34   37                                                  
CONECT   37   19   38   36                                                  
CONECT   38   37                                                            
CONECT   39   18   40   41                                                  
CONECT   40   39   59                                                       
CONECT   41   14    2   39                                                  
CONECT   42    3                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   30                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   35                                                            
CONECT   59   40                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

RDKit          3D

59 64  0  0  0  0  0  0  0  0999 V2000
   -2.0133   -2.1892    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.5073    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -3.7903   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -4.0873   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -5.3636   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -5.8829   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -7.0878   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -7.7702   -3.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -8.9465   -3.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -7.2669   -2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -7.9900   -2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -6.0685   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -3.2637   -1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -2.0509   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -1.2505   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -0.0096    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2473    1.8573    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    2.8368    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    2.6750   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    2.7476   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    2.5886   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    2.3659   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.2016   -3.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    2.3049   -2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    2.4639   -1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382    4.1082    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    4.3959    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.6398    3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    5.9882    4.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    7.2120    4.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    5.1167    4.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    3.8784    4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    3.0666    4.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    3.5143    3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    2.2244    2.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    1.5030    2.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.3623    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.0674    1.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.6165    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -4.4438   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -5.3494   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -7.4853   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -9.2340   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -7.5099   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -5.6786   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -1.5918   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    1.0228    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    2.9126    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    2.6387   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    2.2814   -3.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    2.1371   -3.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.4218   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    6.3351    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    7.3222    5.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    5.3815    5.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    2.2551    4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -0.6113    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 19  1  0
 37 38  2  0
 19 20  2  0
 19 18  1  0
 20 28  1  0
 39 18  2  0
 29 36  2  0
 39 40  1  0
 20 21  1  0
 34 33  2  0
 16 15  2  0
 21 22  2  0
 16 17  1  0
 18 16  1  0
 41 14  2  0
 36 34  1  0
 22 23  1  0
 33 31  1  0
 23 24  2  0
 24 26  1  0
 41  2  1  0
 14 13  1  0
 13  4  1  0
  4  3  2  0
  3  2  1  0
 39 41  1  0
 14 15  1  0
 31 30  2  0
  2  1  2  0
 26 27  2  0
  4  5  1  0
 27 21  1  0
  5  6  2  0
 30 29  1  0
  6  7  1  0
 24 25  1  0
  7  8  2  0
 29 28  1  0
  8 10  1  0
 31 32  1  0
 10 12  2  0
 12  5  1  0
 36 37  1  0
  8  9  1  0
 34 35  1  0
 10 11  1  0
 33 57  1  0
 30 55  1  0
 22 50  1  0
 23 51  1  0
 26 53  1  0
 27 54  1  0
 25 52  1  0
 32 56  1  0
 35 58  1  0
 40 59  1  0
 15 48  1  0
 17 49  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  0
 12 47  1  0
  9 45  1  0
 11 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₁₈O₁₁

Average Mass

554.4630 Da

Monoisotopic Mass

554.08491 Da

IUPAC Name

2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-4H,4'H-[3,6'-bichromene]-4,4'-dione

Traditional Name

2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-[3,6'-bichromene]-4,4'-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)C2=C(O1)C([H])=C(O[H])C([H])=C2O[H])C1=C(O[H])C2=C(OC(=C([H])C2=O)C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C30H18O11/c31-14-4-1-12(2-5-14)30-27(29(39)24-18(35)8-15(32)9-22(24)41-30)26-20(37)11-23-25(28(26)38)19(36)10-21(40-23)13-3-6-16(33)17(34)7-13/h1-11,31-35,37-38H

InChI Key

WBROVFGMEHXSQX-UHFFFAOYSA-N

Experimental Spectra

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

Species Name	Source	Reference
Aristolochia ridicula	JEOL database	Machado, M. B.,et al, Phytochemistry 66, 669 (2005)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyisoflavonoid
Flavone
Hydroxyflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	4.22	ALOGPS
logP	4.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.7	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.2 m³·mol⁻¹	ChemAxon
Polarizability	55.03 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

10193264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Machado, M. B.,et al. (2005). Machado, M. B.,et al, Phytochemistry 66, 669 (2005) . Phytochem..

Showing NP-Card for ridiculuflavone A (NP0031055)

MOL for NP0031055 (ridiculuflavone A)

3D MOL for NP0031055 (ridiculuflavone A)

3D SDF for NP0031055 (ridiculuflavone A)

3D-SDF for NP0031055 (ridiculuflavone A)

PDB for NP0031055 (ridiculuflavone A)

3D PDB for NP0031055 (ridiculuflavone A)

SMILES for NP0031055 (ridiculuflavone A)

INCHI for NP0031055 (ridiculuflavone A)

Structure for NP0031055 (ridiculuflavone A)

3D Structure for NP0031055 (ridiculuflavone A)