NP-MRD: Showing NP-Card for 5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0199361)

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Record Information

Version

2.0

Created at

2022-09-04 17:59:36 UTC

Updated at

2022-09-04 17:59:36 UTC

NP-MRD ID

NP0199361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Description

5,7-Dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Cistus incanus, Hamamelis virginiana and Phyllanthus emblica. 5,7-Dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310061701452D          

 55 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  7 58  1  0
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 11 60  1  0
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 27 68  1  0
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 30 70  1  0
M  END


  Mrv1652310061701452D          

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    5.2425   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    2.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -4.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -3.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -3.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -2.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -4.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -3.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -2.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    0.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  1  1  0  0  0  0
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 21  3  1  0  0  0  0
 22  4  2  0  0  0  0
 23  5  1  0  0  0  0
 24  6  2  0  0  0  0
 25  9  1  0  0  0  0
 26  8  2  0  0  0  0
 27 17  2  0  0  0  0
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 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
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 33 11  1  0  0  0  0
 33 25  1  0  0  0  0
 34 12  1  0  0  0  0
 35 15  2  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 36 34  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 16  1  0  0  0  0
 40 17  1  0  0  0  0
 41 18  1  0  0  0  0
 42 19  1  0  0  0  0
 43 20  1  0  0  0  0
 44 21  1  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 32  1  0  0  0  0
 52 37  2  0  0  0  0
 53 26  1  0  0  0  0
 53 34  1  0  0  0  0
 54 33  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C(O)=C1)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O18/c38-14-7-17(40)27-26(8-14)53-34(12-3-21(44)31(50)22(45)4-12)36(55-37(52)13-5-23(46)32(51)24(47)6-13)29(27)28-18(41)10-16(39)15-9-25(48)33(54-35(15)28)11-1-19(42)30(49)20(43)2-11/h1-8,10,25,29,33-34,36,38-51H,9H2

> <INCHI_KEY>
NBZYDZSLODGCDT-UHFFFAOYSA-N

> <FORMULA>
C37H30O18

> <MOLECULAR_WEIGHT>
762.629

> <EXACT_MASS>
762.143214126

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
72.51445588640624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.093218254

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.658114810985484

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.975397494100366

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489340642162945

> <JCHEM_POLAR_SURFACE_AREA>
327.98

> <JCHEM_REFRACTIVITY>
186.2345000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-17         0                                  
HETATM    1  C   UNK     0       3.975  -1.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.642   1.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.677  -6.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.695  -4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.915  -3.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.757  -1.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.829  -0.445   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.275  -3.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.643   3.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.644   2.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.975   0.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.201  -4.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.288  -2.034   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.305  -1.910   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.976   2.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.310   3.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.323  -0.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.644   1.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.642  -1.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.308   0.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.646  -7.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.664  -5.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.009  -4.687   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.852  -3.119   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.309   2.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.768  -2.734   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.292  -1.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.310   0.515   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.786  -0.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.308  -1.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.140  -6.992   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.478  -4.526   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.309   1.285   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.231  -3.558   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.976   1.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.756  -2.094   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.193  -0.788   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.811  -2.230   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.310   5.135   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.847   1.340   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.051   1.912   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.166  -3.259   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.026   1.285   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.122  -8.776   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.257  -6.153   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.865  -5.717   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.821  -4.264   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.975   3.595   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.026  -1.795   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.110  -8.136   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.573  -5.772   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.687  -0.468   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.738  -3.879   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.643   0.515   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.725  -0.949   0.000  0.00  0.00           O+0
CONECT    1   11   19                                                       
CONECT    2   11   20                                                       
CONECT    3   12   21                                                       
CONECT    4   12   22                                                       
CONECT    5   13   23                                                       
CONECT    6   13   24                                                       
CONECT    7   14   17                                                       
CONECT    8   14   26                                                       
CONECT    9   15   25                                                       
CONECT   10   16   18                                                       
CONECT   11    1    2   33                                                  
CONECT   12    3    4   34                                                  
CONECT   13    5    6   37                                                  
CONECT   14    7    8   38                                                  
CONECT   15    9   16   35                                                  
CONECT   16   10   15   39                                                  
CONECT   17    7   27   40                                                  
CONECT   18   10   28   41                                                  
CONECT   19    1   30   42                                                  
CONECT   20    2   30   43                                                  
CONECT   21    3   31   44                                                  
CONECT   22    4   31   45                                                  
CONECT   23    5   32   46                                                  
CONECT   24    6   32   47                                                  
CONECT   25    9   33   48                                                  
CONECT   26    8   27   53                                                  
CONECT   27   17   26   29                                                  
CONECT   28   18   29   35                                                  
CONECT   29   27   28   36                                                  
CONECT   30   19   20   49                                                  
CONECT   31   21   22   50                                                  
CONECT   32   23   24   51                                                  
CONECT   33   11   25   54                                                  
CONECT   34   12   36   53                                                  
CONECT   35   15   28   54                                                  
CONECT   36   29   34   55                                                  
CONECT   37   13   52   55                                                  
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   37                                                            
CONECT   53   26   34                                                       
CONECT   54   33   35                                                       
CONECT   55   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Value	Source
5,7-Dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₈

Average Mass

762.6290 Da

Monoisotopic Mass

762.14321 Da

IUPAC Name

5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C(O)=C1)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C37H30O18/c38-14-7-17(40)27-26(8-14)53-34(12-3-21(44)31(50)22(45)4-12)36(55-37(52)13-5-23(46)32(51)24(47)6-13)29(27)28-18(41)10-16(39)15-9-25(48)33(54-35(15)28)11-1-19(42)30(49)20(43)2-11/h1-8,10,25,29,33-34,36,38-51H,9H2

InChI Key

NBZYDZSLODGCDT-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cistus incanus	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	3.07	ALOGPS
logP	4.09	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	327.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	186.23 m³·mol⁻¹	ChemAxon
Polarizability	72.51 Å³	ChemAxon
Number of Rings	7	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

HMDB0154500

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

73834037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0199361)

MOL for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0199361 (5,7-dihydroxy-4-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)