NP-MRD: Showing NP-Card for 9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one (NP0170655)

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Record Information

Version

2.0

Created at

2022-09-03 06:52:32 UTC

Updated at

2022-09-03 06:52:32 UTC

NP-MRD ID

NP0170655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one

Description

9-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]Undecan-7-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one is found in Dipterocarpus grandiflorus, Dipterocarpus hasseltii and Shorea hemsleyana. 9-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]Undecan-7-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519472D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191519472D          

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    2.7225   -2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -0.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -3.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -5.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -5.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -6.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -3.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -2.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 17 26  1  0  0  0  0
  9 26  1  0  0  0  0
 14 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  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
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
  8 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
  5 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC23OC(C(C4=CC(O)=CC5=C4C(C(O5)C4=CC=C(O)C=C4)C4=CC(O)=CC(O)=C4)C2(O)C(=O)OC13)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O12/c35-18-5-1-15(2-6-18)29-26(17-9-20(37)11-21(38)10-17)27-23(12-22(39)13-25(27)44-29)28-30(16-3-7-19(36)8-4-16)46-34-31(24(40)14-43-34)45-32(41)33(28,34)42/h1-13,24,26,28-31,35-40,42H,14H2

> <INCHI_KEY>
BCXLPQSOXFZGRX-UHFFFAOYSA-N

> <FORMULA>
C34H28O12

> <MOLECULAR_WEIGHT>
628.586

> <EXACT_MASS>
628.158076342

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.43860254327266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.879040913333334

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.184383623652074

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.75976645031681

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5800179586792513

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
157.66919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -0.130  -1.163   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.529  -0.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.005   0.584   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.545   0.584   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.021  -0.881   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.496   0.584   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.036   0.584   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.512  -0.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.977  -1.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.121  -0.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.586  -0.802   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.119  -0.259   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.906  -2.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.762  -3.339   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.762  -4.879   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.297  -5.355   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.392  -4.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.046  -4.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.082  -5.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.542  -5.442   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.360  -6.715   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.772  -4.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.542  -2.775   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.511  -1.003   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.082  -2.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.297  -2.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.821  -6.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.852  -7.964   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.376  -9.428   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.869  -9.749   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.396 -11.281   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.839  -8.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.315  -7.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.266  -1.786   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.831  -2.642   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.791  -3.251   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.269  -4.713   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.251  -3.251   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.775  -1.786   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.942   1.830   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.315   3.237   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.220   4.483   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.752   4.322   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.814   5.520   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.378   2.915   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.473   1.669   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   34   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26   17    9   14                                                  
CONECT   27   16   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34    8    5   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    2    5                                                  
CONECT   40    7   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈O₁₂

Average Mass

628.5860 Da

Monoisotopic Mass

628.15808 Da

IUPAC Name

9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one

Traditional Name

9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one

CAS Registry Number

Not Available

SMILES

OC1COC23OC(C(C4=CC(O)=CC5=C4C(C(O5)C4=CC=C(O)C=C4)C4=CC(O)=CC(O)=C4)C2(O)C(=O)OC13)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H28O12/c35-18-5-1-15(2-6-18)29-26(17-9-20(37)11-21(38)10-17)27-23(12-22(39)13-25(27)44-29)28-30(16-3-7-19(36)8-4-16)46-34-31(24(40)14-43-34)45-32(41)33(28,34)42/h1-13,24,26,28-31,35-40,42H,14H2

InChI Key

BCXLPQSOXFZGRX-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
Dipterocarpus grandiflorus	LOTUS Database	35616633
Dipterocarpus hasseltii	LOTUS Database	35616633
Shorea hemsleyana	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
1-phenylcoumaran
Stilbene
Isosorbide
Coumaran
Furofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Phenol
Monosaccharide
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Lactone
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
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	3.05	ALOGPS
logP	3.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.67 m³·mol⁻¹	ChemAxon
Polarizability	61.44 Å³	ChemAxon
Number of Rings	8	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

74961053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one (NP0170655)

MOL for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

3D MOL for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

3D SDF for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

3D-SDF for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

PDB for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

3D PDB for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

SMILES for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

INCHI for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

Structure for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)

3D Structure for NP0170655 (9-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,8-dihydroxy-10-(4-hydroxyphenyl)-2,6,11-trioxatricyclo[6.3.0.0¹,⁵]undecan-7-one)