NP-MRD: Showing NP-Card for 4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate (NP0313602)

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Record Information

Version

2.0

Created at

2022-09-11 11:16:14 UTC

Updated at

2022-09-11 11:16:14 UTC

NP-MRD ID

NP0313602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate

Description

(2S,3R)-3-[(2S)-2-[4-(benzoyloxy)-3-(benzyloxy)phenyl]-7-(benzyloxy)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl benzoate 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''. Based on a literature review very few articles have been published on (2S,3R)-3-[(2S)-2-[4-(benzoyloxy)-3-(benzyloxy)phenyl]-7-(benzyloxy)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213162D          

 78 88  0  0  1  0            999 V2000
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M  END

     RDKit          3D

126136  0  0  0  0  0  0  0  0999 V2000
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  Mrv1652309112213162D          

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 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 73 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(OCC2=CC=CC=C2)=C([C@@H]2[C@H](OC3=CC(OC(=O)C4=CC=CC=C4)=CC(O)=C3C2=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C2=C1C(=O)C[C@H](O2)C1=CC=C(OC(=O)C2=CC=CC=C2)C(OCC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C65H48O13/c66-49-33-48(75-64(70)44-22-12-4-13-23-44)34-56-58(49)61(69)60(62(77-56)43-26-29-47(30-27-43)72-37-40-16-6-1-7-17-40)59-55(74-39-42-20-10-3-11-21-42)36-51(68)57-50(67)35-53(76-63(57)59)46-28-31-52(78-65(71)45-24-14-5-15-25-45)54(32-46)73-38-41-18-8-2-9-19-41/h1-34,36,53,60,62,66,68H,35,37-39H2/t53-,60-,62+/m0/s1

> <INCHI_KEY>
LIIVJVZBHGZGPL-DSYXRAHASA-N

> <FORMULA>
C65H48O13

> <MOLECULAR_WEIGHT>
1037.086

> <EXACT_MASS>
1036.309491606

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
108.24586568819072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-8-[(2S,3R)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate

> <JCHEM_LOGP>
14.611298202666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.932730841244378

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7949980155301954

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314771529263444

> <JCHEM_POLAR_SURFACE_AREA>
173.35

> <JCHEM_REFRACTIVITY>
290.10069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-8-[(2S,3R)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0      -7.786   4.719   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.160   6.126   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.628   6.287   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.723   5.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.349   3.634   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.444   2.389   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.071   0.982   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.913   2.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.286   3.956   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.191   5.202   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.755   4.117   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.150   2.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.682   3.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.308   4.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.840   4.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.745   3.354   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.277   3.515   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.903   4.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.998   6.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.466   6.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.561   7.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.188   8.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.719   8.821   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.624   7.575   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.119   1.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.587   1.787   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.007   1.304   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -3.341   0.534   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -8.065   7.372   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.597   7.211   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -10.502   8.457   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.875   9.864   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.344  10.025   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -7.439   8.779   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   73                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   71                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   16   26                                                       
CONECT   26   25   13                                                       
CONECT   27   12   28   71                                                  
CONECT   28   27   29   42                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   69                                                  
CONECT   42   41   28   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   68                                                  
CONECT   45   44   46   67                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   58                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   48   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   58   45                                                       
CONECT   68   44   69                                                       
CONECT   69   68   41   70                                                  
CONECT   70   69                                                            
CONECT   71   27    8   72                                                  
CONECT   72   71                                                            
CONECT   73    2   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   73                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  176    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R)-3-[(2S)-2-[4-(Benzoyloxy)-3-(benzyloxy)phenyl]-7-(benzyloxy)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl benzoic acid	Generator

Chemical Formula

C₆₅H₄₈O₁₃

Average Mass

1037.0860 Da

Monoisotopic Mass

1036.30949 Da

IUPAC Name

4-[(2S)-8-[(2S,3R)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate

Traditional Name

4-[(2S)-8-[(2S,3R)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate

CAS Registry Number

Not Available

SMILES

OC1=CC(OCC2=CC=CC=C2)=C([C@@H]2[C@H](OC3=CC(OC(=O)C4=CC=CC=C4)=CC(O)=C3C2=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C2=C1C(=O)C[C@H](O2)C1=CC=C(OC(=O)C2=CC=CC=C2)C(OCC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C65H48O13/c66-49-33-48(75-64(70)44-22-12-4-13-23-44)34-56-58(49)61(69)60(62(77-56)43-26-29-47(30-27-43)72-37-40-16-6-1-7-17-40)59-55(74-39-42-20-10-3-11-21-42)36-51(68)57-50(67)35-53(76-63(57)59)46-28-31-52(78-65(71)45-24-14-5-15-25-45)54(32-46)73-38-41-18-8-2-9-19-41/h1-34,36,53,60,62,66,68H,35,37-39H2/t53-,60-,62+/m0/s1

InChI Key

LIIVJVZBHGZGPL-DSYXRAHASA-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

Not Available

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

Bi- and polyflavonoid skeleton
Depside backbone
Pyranoisoflavonoid
5-hydroxyflavonoid
Neolignan skeleton
Isoflavanone
Hydroxyflavonoid
Hydroxyisoflavonoid
Flavanone
Isoflavonoid
Isoflavonoid skeleton
Isoflavan
Flavan
Stilbene
Chromone
Benzoate ester
1-benzopyran
Chromane
Benzopyran
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Carboxylic acid ester
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	14.61	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	173.35 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	290.1 m³·mol⁻¹	ChemAxon
Polarizability	108.25 Å³	ChemAxon
Number of Rings	11	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

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163029359

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate (NP0313602)

MOL for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

3D MOL for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

3D SDF for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

3D-SDF for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

PDB for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

3D PDB for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

SMILES for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

INCHI for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

Structure for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)

3D Structure for NP0313602 (4-[(2s)-8-[(2s,3r)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-(benzyloxy)phenyl benzoate)