NP-MRD: Showing NP-Card for [7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (NP0221693)

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Record Information

Version

2.0

Created at

2022-09-05 23:20:23 UTC

Updated at

2022-09-05 23:20:23 UTC

NP-MRD ID

NP0221693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

Description

(7-(Acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-3,4-dihydro-2H-chromen-2-yl]-2,3-dihydro-1-benzofuran-3-yl)methyl acetate # belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. [7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate is found in Silybum marianum. Based on a literature review very few articles have been published on (7-(Acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-3,4-dihydro-2H-chromen-2-yl]-2,3-dihydro-1-benzofuran-3-yl)methyl acetate #.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201202D          

 53 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 23 67  1  0
 25 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 34 72  1  6
 37 73  1  0
 37 74  1  0
 37 75  1  0
M  END


  Mrv1652309062201202D          

 53 57  0  0  0  0            999 V2000
   -1.9765   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -2.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -3.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -3.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -2.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -3.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515   -3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  2  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0221693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC(C)=O)C1OC2=C(OC(C)=O)C=C(C=C2C1COC(C)=O)C1OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H34O16/c1-16(38)46-15-26-25-10-23(12-31(50-20(5)42)36(25)53-34(26)22-8-9-27(48-18(3)40)28(11-22)45-7)35-37(51-21(6)43)33(44)32-29(49-19(4)41)13-24(47-17(2)39)14-30(32)52-35/h8-14,26,34-35,37H,15H2,1-7H3

> <INCHI_KEY>
AGYIZATXFMHIHY-UHFFFAOYSA-N

> <FORMULA>
C37H34O16

> <MOLECULAR_WEIGHT>
734.663

> <EXACT_MASS>
734.184685015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
74.79673991171883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

> <JCHEM_LOGP>
2.170577371666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.822779049609832

> <JCHEM_PKA_STRONGEST_BASIC>
-4.46648097044072

> <JCHEM_POLAR_SURFACE_AREA>
202.55999999999997

> <JCHEM_REFRACTIVITY>
176.33819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.689  -4.232   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.459  -5.565   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.689  -6.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.149  -6.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.379  -8.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.161  -8.233   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.066  -9.479   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.864 -11.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.530 -12.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197 -11.313   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.530 -13.623   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.199  -0.533   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.865   1.777   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.533  -4.383   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.866  -5.153   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.200  -4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.200  -2.843   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.534  -5.153   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.533  -7.463   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.865  -9.003   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.199  -9.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.199 -11.313   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.533  -9.003   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.066  -6.987   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.590  -5.522   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.620  -4.378   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.144  -2.913   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.362  -2.593   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.175  -1.769   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.149  -9.567   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.689  -9.567   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.459  -8.233   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.999  -8.233   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.769  -6.899   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.999  -5.565   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.309  -6.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   18   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   16   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   15   40                                                       
CONECT   40   39    8   41                                                  
CONECT   41   40    6   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    5   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
(7-(Acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-3,4-dihydro-2H-chromen-2-yl]-2,3-dihydro-1-benzofuran-3-yl)methyl acetic acid #	Generator

Chemical Formula

C₃₇H₃₄O₁₆

Average Mass

734.6630 Da

Monoisotopic Mass

734.18469 Da

IUPAC Name

[7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

Traditional Name

[7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC(C)=O)C1OC2=C(OC(C)=O)C=C(C=C2C1COC(C)=O)C1OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)C1OC(C)=O

InChI Identifier

InChI=1S/C37H34O16/c1-16(38)46-15-26-25-10-23(12-31(50-20(5)42)36(25)53-34(26)22-8-9-27(48-18(3)40)28(11-22)45-7)35-37(51-21(6)43)33(44)32-29(49-19(4)41)13-24(47-17(2)39)14-30(32)52-35/h8-14,26,34-35,37H,15H2,1-7H3

InChI Key

AGYIZATXFMHIHY-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
Silybum marianum	LOTUS Database	35616633

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
Flavonolignan
Hexacarboxylic acid or derivatives
Furanoflavonoid or dihydroflavonoid
Flavanone
Flavanonol
Neolignan skeleton
Flavan
Chromone
Chromane
Benzopyran
Phenol ester
1-benzopyran
Benzofuran
Coumaran
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Alpha-acyloxy ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	2.17	ChemAxon
pKa (Strongest Acidic)	10.82	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	202.56 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	176.34 m³·mol⁻¹	ChemAxon
Polarizability	74.8 Å³	ChemAxon
Number of Rings	5	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

515371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

592854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (NP0221693)

MOL for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

3D MOL for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

3D SDF for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

3D-SDF for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

PDB for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

3D PDB for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

SMILES for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

INCHI for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

Structure for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)

3D Structure for NP0221693 ([7-(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-5-[3,5,7-tris(acetyloxy)-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate)