NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate (NP0324651)

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Record Information

Version

2.0

Created at

2022-09-12 04:51:55 UTC

Updated at

2022-09-12 04:51:55 UTC

NP-MRD ID

NP0324651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Description

(3,4,5-Trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. (3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate is found in Macaranga tanarius. They include 1-aryltetralin lactones (3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505532D          

 48 53  0  0  0  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004201505532D          

 48 53  0  0  0  0            999 V2000
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   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -5.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -5.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -5.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -6.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -7.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -7.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -8.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -7.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -8.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991   -6.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -6.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -6.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -7.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 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
 13 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O15/c1-42-23-9-14(3-5-19(23)34)30-17-11-45-31(18(17)12-44-30)15-4-6-22(24(10-15)43-2)47-33-29(40)28(39)27(38)25(48-33)13-46-32(41)16-7-20(35)26(37)21(36)8-16/h3-10,17-18,25,27-31,33-40H,11-13H2,1-2H3

> <INCHI_KEY>
CNAUBOMXRQZNJK-UHFFFAOYSA-N

> <FORMULA>
C33H36O15

> <MOLECULAR_WEIGHT>
672.636

> <EXACT_MASS>
672.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.37969220990746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.5942953376666662

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.897464320904556

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101081350936546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110501585147

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
163.00929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       0.633   6.683   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.802  -9.495   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.296  -9.175   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.266 -10.319   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.241  -9.999   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.271 -11.143   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.778 -10.823   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.254  -9.358   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.808 -11.968   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.332 -13.432   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.363 -14.577   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.887 -16.041   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.869 -14.256   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.899 -15.401   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.345 -12.792   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.851 -12.472   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.314 -11.647   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.741 -11.784   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.711 -12.928   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.724 -13.568   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.278 -10.959   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.785 -11.280   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30                                                       
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43                                                            
CONECT   45   21   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   18                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₃H₃₆O₁₅

Average Mass

672.6360 Da

Monoisotopic Mass

672.20542 Da

IUPAC Name

(3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C33H36O15/c1-42-23-9-14(3-5-19(23)34)30-17-11-45-31(18(17)12-44-30)15-4-6-22(24(10-15)43-2)47-33-29(40)28(39)27(38)25(48-33)13-46-32(41)16-7-20(35)26(37)21(36)8-16/h3-10,17-18,25,27-31,33-40H,11-13H2,1-2H3

InChI Key

CNAUBOMXRQZNJK-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
Macaranga tanarius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Galloyl ester
Gallic acid or derivatives
Alkyl glycoside
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
O-glycosyl compound
Methoxyphenol
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Furofuran
Anisole
Methoxybenzene
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Oxolane
Secondary alcohol
Carboxylic acid ester
Dialkyl ether
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	1.59	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.01 m³·mol⁻¹	ChemAxon
Polarizability	67.38 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	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 (3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate (NP0324651)

MOL for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

PDB for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

Structure for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0324651 ((3,4,5-trihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate)