NP-MRD: Showing NP-Card for (4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone) (NP0060727)

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Record Information

Version

1.0

Created at

2022-04-28 05:43:38 UTC

Updated at

2022-04-28 05:43:38 UTC

NP-MRD ID

NP0060727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone)

Description

2'-(3-{4-[3-(2,4-Dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxo-8H-furo[2,3-g]chromen-2-yl]phenoxy}-4-hydroxyphenyl)-5',7-dihydroxy-5,7'-dimethoxy-2-(4-methoxyphenyl)-4H,4'H-[3,6'-bichromene]-4,4'-dione belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone) is found in Aristolochia ridicula . 2'-(3-{4-[3-(2,4-Dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxo-8H-furo[2,3-g]chromen-2-yl]phenoxy}-4-hydroxyphenyl)-5',7-dihydroxy-5,7'-dimethoxy-2-(4-methoxyphenyl)-4H,4'H-[3,6'-bichromene]-4,4'-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502072D          

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M  END

     RDKit          3D

133144  0  0  0  0  0  0  0  0999 V2000
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    6.9246   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0060727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(C(=O)C2=C(OC)C=C(O)C=C2O1)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(OC3=CC=C(C=C3)C3=C(C(=O)C4=C(O)C=C(O)C=C4OC)C4=CC5=C(C(=O)C=C(O5)C5=CC=C(OC)C(OC)=C5)C(O)=C4O3)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C66H46O21/c1-77-35-13-7-30(8-14-35)65-59(62(75)57-48(81-5)23-34(68)24-50(57)86-65)58-49(82-6)28-52-55(61(58)74)40(71)26-43(85-52)31-11-17-38(69)45(19-31)83-36-15-9-29(10-16-36)64-53(60(73)54-39(70)21-33(67)22-47(54)80-4)37-25-51-56(63(76)66(37)87-64)41(72)27-44(84-51)32-12-18-42(78-2)46(20-32)79-3/h7-28,67-70,74,76H,1-6H3

> <INCHI_KEY>
YKVJEEMUCBKKCU-UHFFFAOYSA-N

> <FORMULA>
C66H46O21

> <MOLECULAR_WEIGHT>
1175.073

> <EXACT_MASS>
1174.253158501

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
122.33520450949234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(3-{4-[3-(2,4-dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxo-8H-furo[2,3-g]chromen-2-yl]phenoxy}-4-hydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
10.492322042000001

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.137514678004948

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1248057829470826

> <JCHEM_PKA_STRONGEST_BASIC>
-6.575333760927639

> <JCHEM_POLAR_SURFACE_AREA>
295.1

> <JCHEM_REFRACTIVITY>
314.5854

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-{4-[3-(2,4-dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxofuro[2,3-g]chromen-2-yl]phenoxy}-4-hydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
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HETATM    2  O   UNK     0     -12.846  -6.280   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.616  -4.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.156  -4.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.926  -3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.156  -2.279   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.616  -2.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.846  -3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.926  -0.945   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.156   0.388   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.926   1.722   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -15.156   3.056   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -17.466   1.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.236   3.056   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -17.466   4.389   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -18.236   5.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.776   3.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.546   1.722   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -22.086   1.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -19.776   0.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.236   0.388   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -17.466  -0.945   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.616   0.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.846  -0.945   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.685  -2.477   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -11.306  -0.945   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.536  -2.279   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.306  -3.613   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.996  -2.279   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.226  -0.945   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.996   0.388   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.536   0.388   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.306   1.722   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.846   1.722   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -13.616   3.056   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -12.846   4.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.686  -0.945   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.916   0.388   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.376   0.388   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.606  -0.945   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.066  -0.945   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.376  -2.279   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.606  -3.613   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.066  -3.613   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.296  -2.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.244  -2.279   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.014  -3.613   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.244  -4.947   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.296  -4.947   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.459  -2.367   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.925  -5.153   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.983  -6.323   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.477  -6.644   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.014  -7.468   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.520  -7.148   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.996  -5.683   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       6.551  -8.292   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.075  -9.757   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       7.105 -10.901   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       4.568 -10.077   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.538  -8.932   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       2.032  -9.253   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       1.556 -10.717   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.592  -5.153   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.926  -4.383   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.260  -5.153   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.260  -6.693   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      15.593  -7.463   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      16.927  -6.693   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      12.926  -7.463   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      12.926  -9.003   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      14.260  -9.773   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.592  -6.693   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -5.916  -2.279   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   22                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   13   22                                                  
CONECT   22   21    9                                                       
CONECT   23   10   24   34                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   23   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   30   38   87                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   87                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47   51   64                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   63                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   61                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   77                                                  
CONECT   60   59   61                                                       
CONECT   61   60   55   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   52   64                                                  
CONECT   64   63   50   65                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   74                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   67   75                                                  
CONECT   75   74   76                                                       
CONECT   76   75                                                            
CONECT   77   59   78   86                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   83                                                  
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   80   84   86                                                  
CONECT   84   83   85                                                       
CONECT   85   84                                                            
CONECT   86   83   77                                                       
CONECT   87   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   87    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₄₆O₂₁

Average Mass

1175.0730 Da

Monoisotopic Mass

1174.25316 Da

IUPAC Name

3-[2-(3-{4-[3-(2,4-dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxo-8H-furo[2,3-g]chromen-2-yl]phenoxy}-4-hydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

3-[2-(3-{4-[3-(2,4-dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxofuro[2,3-g]chromen-2-yl]phenoxy}-4-hydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(C(=O)C2=C(OC)C=C(O)C=C2O1)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(OC3=CC=C(C=C3)C3=C(C(=O)C4=C(O)C=C(O)C=C4OC)C4=CC5=C(C(=O)C=C(O5)C5=CC=C(OC)C(OC)=C5)C(O)=C4O3)=C2)C=C1OC

InChI Identifier

InChI=1S/C66H46O21/c1-77-35-13-7-30(8-14-35)65-59(62(75)57-48(81-5)23-34(68)24-50(57)86-65)58-49(82-6)28-52-55(61(58)74)40(71)26-43(85-52)31-11-17-38(69)45(19-31)83-36-15-9-29(10-16-36)64-53(60(73)54-39(70)21-33(67)22-47(54)80-4)37-25-51-56(63(76)66(37)87-64)41(72)27-44(84-51)32-12-18-42(78-2)46(20-32)79-3/h7-28,67-70,74,76H,1-6H3

InChI Key

YKVJEEMUCBKKCU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aristolochia ridicula	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Pyranoisoflavonoid
Furanoflavonoid or dihydroflavonoid
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
Isoflavone
5-hydroxyflavonoid
Hydroxyisoflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
Isoflavonoid skeleton
Isoflavonoid
2-phenylbenzofuran
Phenylbenzofuran
Aryl-phenylketone
Diphenylether
Chromone
Diaryl ether
Methoxyphenol
1-benzopyran
Benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Benzofuran
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Aryl ketone
3-aroylfuran
Resorcinol
Phenol ether
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Furan
Heteroaromatic compound
Vinylogous acid
Vinylogous ester
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
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	6.23	ALOGPS
logP	10.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	295.1 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	314.59 m³·mol⁻¹	ChemAxon
Polarizability	122.34 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

101717264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone) (NP0060727)

MOL for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

3D MOL for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

3D SDF for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

3D-SDF for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

PDB for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

3D PDB for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

SMILES for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

INCHI for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

Structure for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))

3D Structure for NP0060727 ((4''',5'',7-Trihydroxy-4',5,7''-trimethoxy-3,6''-bi-flavone)-3'''-O-4'''-(5,5'',7''-trihydroxy-3',3'',4'-trimethoxy-6-O-beta,7-alpha-flavone-chalcone))