NP-MRD: Showing NP-Card for 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde (NP0303375)

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Record Information

Version

2.0

Created at

2022-09-10 17:40:52 UTC

Updated at

2022-09-10 17:40:52 UTC

NP-MRD ID

NP0303375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde

Description

3-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]Nonadeca-4(18),5,7(19),11(16),12,14-hexaene-6-carbaldehyde belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde is found in Upuna borneensis. 3-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]Nonadeca-4(18),5,7(19),11(16),12,14-hexaene-6-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512332D          

 70 81  0  0  0  0            999 V2000
   -4.1762    2.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8340    3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    4.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END

     RDKit          3D

112123  0  0  0  0  0  0  0  0999 V2000
   -1.7937    5.9715   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241512332D          

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M  END
> <DATABASE_ID>
NP0303375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(C4C(C5=CC=C(O)C=C5)C5=C(O)C=C(O)C=C5C5C(OC6=C(C=O)C(O)=C3C4=C56)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C57H42O13/c58-24-40-54(68)52-48(39-21-37(66)23-42-47(39)45(29-17-34(63)19-35(64)18-29)55(69-42)27-5-13-32(61)14-6-27)44(26-3-11-31(60)12-4-26)50-43(25-1-9-30(59)10-2-25)46-38(20-36(65)22-41(46)67)49-53(51(50)52)57(40)70-56(49)28-7-15-33(62)16-8-28/h1-24,43-45,48-50,55-56,59-68H

> <INCHI_KEY>
LBMWNAQULPMCGJ-UHFFFAOYSA-N

> <FORMULA>
C57H42O13

> <MOLECULAR_WEIGHT>
934.95

> <EXACT_MASS>
934.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
94.74400156626844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-6-carbaldehyde

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
10.792864064000002

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.76188979865221

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.327655652383825

> <JCHEM_PKA_STRONGEST_BASIC>
-5.453818415286983

> <JCHEM_POLAR_SURFACE_AREA>
237.82999999999996

> <JCHEM_REFRACTIVITY>
259.694

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11,13,15,18-hexaene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      -7.796   4.185   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.338   4.683   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.041   6.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.583   6.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.424   5.678   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.721   4.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.178   3.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.966   6.176   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.512   7.647   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.028   7.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.041   8.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.552   8.533   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.565   9.692   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.050   7.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.036   5.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.296   5.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.753   5.527   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.750   4.239   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.290   4.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.959   5.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.091   6.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.759   8.287   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.295   8.402   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.963   9.789   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.162   7.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.494   5.742   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.251   3.035   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.722   3.489   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.065   4.991   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.851   2.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.508   0.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.637  -0.107   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.037   0.486   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.908   1.534   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.520   0.866   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.180  -0.727   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.651  -0.911   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.004   0.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.532   0.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.404  -0.107   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.746  -1.608   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.190   2.442   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.303   1.182   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.319   3.489   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.790   3.035   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.133   1.534   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.219  -1.864   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.723  -1.533   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.761  -2.671   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.296  -4.139   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.334  -5.276   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.792  -4.469   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.753  -3.332   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.195   7.002   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.139   8.123   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.581   9.598   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.080   9.952   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.522  11.427   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.136   8.832   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.694   7.357   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.525   6.213   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.707   5.289   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.684   3.750   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.661   3.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.684   1.460   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.868  -0.069   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.638   0.670   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.983   1.420   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.305   0.630   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -2.006   2.960   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   62                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   61                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   61                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   19   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   16   45                                                  
CONECT   45   44   18   46                                                  
CONECT   46   45   35   38                                                  
CONECT   47   36   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   47                                                       
CONECT   54   17   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
CONECT   61   15   10   62                                                  
CONECT   62   61    8   63                                                  
CONECT   63   62   64   70                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   63                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₄₂O₁₃

Average Mass

934.9500 Da

Monoisotopic Mass

934.26254 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(C4C(C5=CC=C(O)C=C5)C5=C(O)C=C(O)C=C5C5C(OC6=C(C=O)C(O)=C3C4=C56)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C57H42O13/c58-24-40-54(68)52-48(39-21-37(66)23-42-47(39)45(29-17-34(63)19-35(64)18-29)55(69-42)27-5-13-32(61)14-6-27)44(26-3-11-31(60)12-4-26)50-43(25-1-9-30(59)10-2-25)46-38(20-36(65)22-41(46)67)49-53(51(50)52)57(40)70-56(49)28-7-15-33(62)16-8-28/h1-24,43-45,48-50,55-56,59-68H

InChI Key

LBMWNAQULPMCGJ-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
Upuna borneensis	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
Neolignan skeleton
Dibenzocycloheptene
1-phenylcoumaran
Stilbene
Benzofuran
Indane
Coumaran
Resorcinol
Aryl-aldehyde
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Organic oxygen compound
Aldehyde
Organooxygen compound
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	6.2	ALOGPS
logP	10.79	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	237.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	259.69 m³·mol⁻¹	ChemAxon
Polarizability	94.74 Å³	ChemAxon
Number of Rings	12	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

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 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde (NP0303375)

MOL for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

3D MOL for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

3D SDF for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

3D-SDF for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

PDB for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

3D PDB for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

SMILES for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

INCHI for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

Structure for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)

3D Structure for NP0303375 (3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaene-6-carbaldehyde)