NP-MRD: Showing NP-Card for 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol (NP0217908)

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Record Information

Version

2.0

Created at

2022-09-05 18:24:05 UTC

Updated at

2022-09-05 18:24:05 UTC

NP-MRD ID

NP0217908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Description

Mulberrofuran C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol is found in Morus alba, Morus australis and Morus nigra. Mulberrofuran C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004151519502D          

 43 48  0  0  0  0            999 V2000
   -3.0869    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    0.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.6618    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  2  0  0  0  0
M  END


  Mrv1533004151519502D          

 43 48  0  0  0  0            999 V2000
   -3.0869    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    1.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    0.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.6618    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0217908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(C(C(C1)C1=CC=C(O)C=C1O)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C=C(C=C1O)C1=CC2=CC=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3

> <INCHI_KEY>
WTGKDESIYCVAOP-UHFFFAOYSA-N

> <FORMULA>
C34H28O9

> <MOLECULAR_WEIGHT>
580.589

> <EXACT_MASS>
580.173332482

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
61.07910721710673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
6.618873940000001

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.451376936780578

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.740304983704201

> <JCHEM_PKA_STRONGEST_BASIC>
-4.910758102371532

> <JCHEM_POLAR_SURFACE_AREA>
171.82000000000002

> <JCHEM_REFRACTIVITY>
160.06989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -5.762   2.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.992   1.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.452   1.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.682   0.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.452  -1.323   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.992  -1.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.762   0.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.762  -2.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.992  -3.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.762  -5.324   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.302  -5.324   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.072  -6.658   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.072  -3.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.302  -2.657   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.072  -1.323   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.308  -2.354   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.843  -1.878   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.628  -3.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.093  -4.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.413  -5.842   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.268  -6.873   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.589  -8.379   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.804  -6.397   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.484  -4.890   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.019  -4.414   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.142   0.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.372   1.344   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.142   2.678   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.168   1.344   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.938   0.011   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.168  -1.323   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.372  -1.323   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.211  -2.855   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.478   0.011   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.383   1.256   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.848   0.781   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.181   1.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.515   0.781   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.849   1.551   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.515  -0.759   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.181  -1.529   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.848  -0.759   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.383  -1.235   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24                                                            
CONECT   26    4   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32                                                            
CONECT   34   30   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36   43                                                  
CONECT   43   42   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₉

Average Mass

580.5890 Da

Monoisotopic Mass

580.17333 Da

IUPAC Name

2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

Traditional Name

2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CC1=CC(C(C(C1)C1=CC=C(O)C=C1O)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C=C(C=C1O)C1=CC2=CC=C(O)C=C2O1

InChI Identifier

InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3

InChI Key

WTGKDESIYCVAOP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus alba	LOTUS Database	35616633
Morus australis	LOTUS Database	35616633
Morus nigra	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
4'-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
2-phenylbenzofuran
Phenylbenzofuran
Alkyl-phenylketone
Benzofuran
Phenylketone
Benzoyl
Resorcinol
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Aldehyde
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen 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	4.65	ALOGPS
logP	6.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	171.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	160.07 m³·mol⁻¹	ChemAxon
Polarizability	61.08 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

4483253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol (NP0217908)

MOL for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D MOL for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D SDF for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D-SDF for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

PDB for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D PDB for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

SMILES for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

INCHI for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

Structure for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)

3D Structure for NP0217908 (2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol)