NP-MRD: Showing NP-Card for 2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one (NP0302069)

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Record Information

Version

2.0

Created at

2022-09-10 15:24:12 UTC

Updated at

2022-09-10 15:24:13 UTC

NP-MRD ID

NP0302069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one

Description

2-[1,2-Bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus). 2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one is found in Cotinus coggygria. 2-[1,2-Bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231520432D          

 40 45  0  0  0  0            999 V2000
    2.8909   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -4.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -5.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -6.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -6.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -5.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -3.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2 40  1  0  0  0  0
M  END


  Mrv1533004231520432D          

 40 45  0  0  0  0            999 V2000
    2.8909   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -4.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -5.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -6.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -6.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -5.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596   -3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -3.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C2C(OC(=C(C(=C3OC4=CC(O)=CC=C4C3=O)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O10/c31-15-3-5-17-23(11-15)39-29(27(17)37)25(13-1-7-19(33)21(35)9-13)26(14-2-8-20(34)22(36)10-14)30-28(38)18-6-4-16(32)12-24(18)40-30/h1-12,31-36H

> <INCHI_KEY>
MZVYXDUSVXNKLC-UHFFFAOYSA-N

> <FORMULA>
C30H18O10

> <MOLECULAR_WEIGHT>
538.464

> <EXACT_MASS>
538.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
53.742293324164734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
3.82908268

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.48408177956742

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9175289626894525

> <JCHEM_PKA_STRONGEST_BASIC>
-5.184468863587674

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
143.53779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       5.396  -6.645   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.063  -5.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.063  -4.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.729  -3.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.395  -4.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.069  -3.859   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.545  -2.394   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.975  -5.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.515  -5.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.285  -6.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.515  -7.772   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.983  -7.933   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.663  -9.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.671 -10.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.671 -11.749   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.005 -12.519   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.663 -12.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.997 -11.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.997 -10.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.141  -9.179   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.647  -9.499   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.825  -6.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.595  -5.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.135  -5.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.905  -6.438   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.445  -6.438   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.135  -7.772   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.905  -9.106   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.595  -7.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.285  -3.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.825  -3.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.595  -2.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.825  -1.104   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.595   0.230   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.285  -1.104   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.515   0.230   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.515  -2.437   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.069  -6.351   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.395  -5.875   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.729  -6.645   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   38                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   11   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22                                                       
CONECT   30    9   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    8   39                                                       
CONECT   39   38    5   40                                                  
CONECT   40   39    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₁₈O₁₀

Average Mass

538.4640 Da

Monoisotopic Mass

538.09000 Da

IUPAC Name

2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

Traditional Name

2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C2C(OC(=C(C(=C3OC4=CC(O)=CC=C4C3=O)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C2=O)=C1

InChI Identifier

InChI=1S/C30H18O10/c31-15-3-5-17-23(11-15)39-29(27(17)37)25(13-1-7-19(33)21(35)9-13)26(14-2-8-20(34)22(36)10-14)30-28(38)18-6-4-16(32)12-24(18)40-30/h1-12,31-36H

InChI Key

MZVYXDUSVXNKLC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cotinus coggygria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Aurone flavonoids

Sub Class

Not Available

Direct Parent

Aurone flavonoids

Alternative Parents

Substituents

Aurone
Stilbene
Benzofuran
Coumaran
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.5	ALOGPS
logP	3.83	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.54 m³·mol⁻¹	ChemAxon
Polarizability	53.74 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

72402667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one (NP0302069)

MOL for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

3D MOL for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

3D SDF for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

3D-SDF for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

PDB for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

3D PDB for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

SMILES for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

INCHI for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

Structure for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)

3D Structure for NP0302069 (2-[1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one)