NP-MRD: Showing NP-Card for 3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one (NP0205062)

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Record Information

Version

2.0

Created at

2022-09-05 00:53:27 UTC

Updated at

2022-09-05 00:53:27 UTC

NP-MRD ID

NP0205062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

Description

3-(2-{2-[2-(3,4-Dihydroxyphenyl)-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one is found in Tropicoporus linteus. Based on a literature review very few articles have been published on 3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202532D          

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M  END

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M  END


  Mrv1652309052202532D          

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    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990   -0.2854    0.0000 C   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
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3569    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    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
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -7.2979    0.0000 O   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
    4.2135   -6.4729    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
    4.2135   -2.3479    0.0000 O   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
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 37  2  0  0  0  0
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 38 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  2  0  0  0  0
 10 44  1  0  0  0  0
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  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 46 53  1  0  0  0  0
  7 54  1  0  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=O)OC(=C1)C1C(OC2=C1C(=O)OC(C=CC1=CC(O)=C(O)C=C1C1=C(O)C=C(OC1=O)C=CC1=CC=C(O)C(O)=C1)=C2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H

> <INCHI_KEY>
KAEWYNFUJFCGQA-UHFFFAOYSA-N

> <FORMULA>
C39H26O15

> <MOLECULAR_WEIGHT>
734.622

> <EXACT_MASS>
734.127170137

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
72.65657706525958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

> <JCHEM_LOGP>
4.426561904

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.2361969227855125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.854289130918427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.181096566901208

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
197.01650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2H,3H-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       0.841  -7.767   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.696  -6.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.232  -6.118   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.199   2.547   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.199   4.087   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.533   1.777   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.866   2.547   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.533   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.866  -2.073   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.533  -4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.533  -7.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.533  -9.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.866  -9.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.866 -11.313   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.533 -12.083   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.533 -13.623   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.199 -11.313   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.865 -12.083   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.199  -9.773   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.865  -4.383   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.531  -2.073   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.864  -2.073   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.268  -0.057   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.333  -1.303   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.793   1.365   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.287  -5.158   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   54                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   27   39                                                       
CONECT   39   38   23   40                                                  
CONECT   40   39                                                            
CONECT   41   12   42                                                       
CONECT   42   41    9   43                                                  
CONECT   43   42                                                            
CONECT   44   10   45                                                       
CONECT   45   44    8   46                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46                                                       
CONECT   54    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₂₆O₁₅

Average Mass

734.6220 Da

Monoisotopic Mass

734.12717 Da

IUPAC Name

3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

Traditional Name

3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2H,3H-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

OC1=CC(=O)OC(=C1)C1C(OC2=C1C(=O)OC(C=CC1=CC(O)=C(O)C=C1C1=C(O)C=C(OC1=O)C=CC1=CC=C(O)C(O)=C1)=C2)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H

InChI Key

KAEWYNFUJFCGQA-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
Tropicoporus linteus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen 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	4.43	ChemAxon
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	197.02 m³·mol⁻¹	ChemAxon
Polarizability	72.66 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

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

76212065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one (NP0205062)

MOL for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

3D MOL for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

3D SDF for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

3D-SDF for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

PDB for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

3D PDB for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

SMILES for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

INCHI for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

Structure for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)

3D Structure for NP0205062 (3-(2-{2-[2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2h,3h-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one)