NP-MRD: Showing NP-Card for 5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol (NP0159686)

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Record Information

Version

2.0

Created at

2022-09-02 17:29:12 UTC

Updated at

2022-09-02 17:29:12 UTC

NP-MRD ID

NP0159686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol

Description

7,13-Bis(3,5-dihydroxyphenyl)-6,14-bis(4-hydroxyphenyl)-5-oxapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]Nonadeca-1(19),2,4(8),9,11,15,17-heptaene-16,18-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol is found in Parthenocissus laetevirens. 7,13-Bis(3,5-dihydroxyphenyl)-6,14-bis(4-hydroxyphenyl)-5-oxapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]Nonadeca-1(19),2,4(8),9,11,15,17-heptaene-16,18-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517052D          

 51 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171517052D          

 51 59  0  0  0  0            999 V2000
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    7.3254    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    2.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.2111    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  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
 17 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 43  1  0  0  0  0
 36 43  2  0  0  0  0
 27 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=C(C=C3C=C4C(C(C5=C4C(=C(O)C=C5O)C3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H30O9/c43-24-5-1-19(2-6-24)38-36(22-9-26(45)15-27(46)10-22)32-14-21-13-31-35(17-30(21)39-33(49)18-34(50)41(38)40(32)39)51-42(20-3-7-25(44)8-4-20)37(31)23-11-28(47)16-29(48)12-23/h1-18,36-38,42-50H

> <INCHI_KEY>
KIIUAQZEFIVUKI-UHFFFAOYSA-N

> <FORMULA>
C42H30O9

> <MOLECULAR_WEIGHT>
678.693

> <EXACT_MASS>
678.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
72.93646433152152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,13-bis(3,5-dihydroxyphenyl)-6,14-bis(4-hydroxyphenyl)-5-oxapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaene-16,18-diol

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
8.093673997000002

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.000113237984502

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.573057271273608

> <JCHEM_PKA_STRONGEST_BASIC>
-5.465562749528815

> <JCHEM_POLAR_SURFACE_AREA>
171.07

> <JCHEM_REFRACTIVITY>
190.99519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,13-bis(3,5-dihydroxyphenyl)-6,14-bis(4-hydroxyphenyl)-5-oxapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaene-16,18-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      15.984   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.444   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.674  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.134  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.364   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.134   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.674   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.824   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.919   2.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.919  -0.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.395  -1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.901  -2.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.377  -3.725   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.883  -4.046   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.347  -4.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.840  -4.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.810  -5.694   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.364  -3.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.560  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.100  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.870   0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.410   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.100   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.560   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.130   3.998   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.051   5.147   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.179  -1.941   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.210  -3.085   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.734  -4.550   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.764  -5.694   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.773  -4.870   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.803  -3.725   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.309  -4.046   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.327  -2.261   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    8   17                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   13   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28   44                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   28   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   12   43                                                  
CONECT   43   42   26   36                                                  
CONECT   44   27   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₀O₉

Average Mass

678.6930 Da

Monoisotopic Mass

678.18898 Da

IUPAC Name

7,13-bis(3,5-dihydroxyphenyl)-6,14-bis(4-hydroxyphenyl)-5-oxapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaene-16,18-diol

Traditional Name

7,13-bis(3,5-dihydroxyphenyl)-6,14-bis(4-hydroxyphenyl)-5-oxapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-1(18),2,4(8),9,11,15(19),16-heptaene-16,18-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=C(C=C3C=C4C(C(C5=C4C(=C(O)C=C5O)C3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C42H30O9/c43-24-5-1-19(2-6-24)38-36(22-9-26(45)15-27(46)10-22)32-14-21-13-31-35(17-30(21)39-33(49)18-34(50)41(38)40(32)39)51-42(20-3-7-25(44)8-4-20)37(31)23-11-28(47)16-29(48)12-23/h1-18,36-38,42-50H

InChI Key

KIIUAQZEFIVUKI-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
Parthenocissus laetevirens	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
Linear 1,7-diphenylheptane skeleton
1-phenylcoumaran
Phenanthrol
Phenanthrene
Stilbene
Naphthofuran
2-naphthol
1-naphthol
Naphthalene
Coumaran
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
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	5.55	ALOGPS
logP	8.09	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	171.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	191 m³·mol⁻¹	ChemAxon
Polarizability	72.94 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol (NP0159686)

MOL for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

3D MOL for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

3D SDF for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

3D-SDF for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

PDB for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

3D PDB for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

SMILES for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

INCHI for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

Structure for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)

3D Structure for NP0159686 (5,8-bis(3,5-dihydroxyphenyl)-4,9-bis(4-hydroxyphenyl)-4h,5h,8h,9h-acephenanthryleno[9,8-b]furan-1,3-diol)