NP-MRD: Showing NP-Card for 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one (NP0214836)

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Record Information

Version

2.0

Created at

2022-09-05 14:15:04 UTC

Updated at

2022-09-05 14:15:04 UTC

NP-MRD ID

NP0214836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one

Description

Patavine 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. 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one is found in Haplophyllum patavinum. 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one was first documented in 1985 (PMID: 3914981). Based on a literature review very few articles have been published on Patavine (PMID: 12045345).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216152D          

 55 62  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
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 31 33  1  0  0  0  0
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  6 35  2  0  0  0  0
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M  END

     RDKit          3D

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 45 88  1  0
 45 89  1  0
 43 87  1  0
M  END


  Mrv1652309052216152D          

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    3.1118    3.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8965    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5303   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  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  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  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  6  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 20 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  1  0  0  0
  6 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 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
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 37 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
  3 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=C1)C(O[C@@H]1OC[C@](O)(CO)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O19/c1-45-20-6-16-17(7-21(20)46-2)28(18-8-47-31(42)25(18)24(16)15-3-4-19-22(5-15)52-14-51-19)54-34-30(36(44,11-38)13-50-34)55-32-27(40)26(39)23(9-48-32)53-33-29(41)35(43,10-37)12-49-33/h3-7,23,26-27,29-30,32-34,37-41,43-44H,8-14H2,1-2H3/t23-,26+,27-,29+,30+,32+,33+,34+,35-,36-/m1/s1

> <INCHI_KEY>
FSCCKDWQFMYRMK-HAHZXOOESA-N

> <FORMULA>
C36H40O19

> <MOLECULAR_WEIGHT>
776.697

> <EXACT_MASS>
776.216379068

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
76.71403701028346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-3-{[(2S,3R,4R,5R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

> <JCHEM_LOGP>
-1.0217534566666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.07386831652793

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.581343303245424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791302381465

> <JCHEM_POLAR_SURFACE_AREA>
260.21

> <JCHEM_REFRACTIVITY>
178.42079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-3-{[(2S,3R,4R,5R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.594   1.684   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.564   2.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.334   4.162   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.927   4.788   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.810   5.626   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.779   6.771   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.840   3.842   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.985   4.872   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.664   6.378   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.200   6.854   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.880   8.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.024   9.391   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.704  10.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.848  11.928   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.355  11.608   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.125  12.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.094  14.086   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.340  14.991   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.324  15.419   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.784  15.419   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.687  13.459   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.354  14.229   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.489   8.915   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.633   9.946   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.809   7.409   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.273   6.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.857  -7.960   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.483  -9.367   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.015  -9.206   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.609  -4.251   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.038  -1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   25   22   30                                                  
CONECT   30   29                                                            
CONECT   31   20   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   17   34                                                  
CONECT   34   33                                                            
CONECT   35    6   36   55                                                  
CONECT   36   35   37   52                                                  
CONECT   37   36   38   47                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   37    5   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   36   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   35                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₁₉

Average Mass

776.6970 Da

Monoisotopic Mass

776.21638 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C(O[C@@H]1OC[C@](O)(CO)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C36H40O19/c1-45-20-6-16-17(7-21(20)46-2)28(18-8-47-31(42)25(18)24(16)15-3-4-19-22(5-15)52-14-51-19)54-34-30(36(44,11-38)13-50-34)55-32-27(40)26(39)23(9-48-32)53-33-29(41)35(43,10-37)12-49-33/h3-7,23,26-27,29-30,32-34,37-41,43-44H,8-14H2,1-2H3/t23-,26+,27-,29+,30+,32+,33+,34+,35-,36-/m1/s1

InChI Key

FSCCKDWQFMYRMK-HAHZXOOESA-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
Haplophyllum patavinum	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
Lignan lactone
Arylnaphthalene lignan skeleton
Phenolic glycoside
Naphthofuran
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Phthalide
Isobenzofuranone
Isocoumaran
Benzodioxole
Anisole
Alkyl aryl ether
Oxane
Benzenoid
Tertiary alcohol
Oxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	-1	ChemAxon
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033292

Chemspider ID

8277282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10101750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Innocenti G, Puricelli L, Piacente S, Caniato R, Filippini R, Cappelletti EM: Patavine, a new arylnaphthalene lignan glycoside from shoot cultures of Haplophyllum patavinum. Chem Pharm Bull (Tokyo). 2002 Jun;50(6):844-6. doi: 10.1248/cpb.50.844. [PubMed:12045345 ]
Stella A: [Origin and development of Patavine dentistry from the Renaissance to the Enlightenment]. G Stomatol Ortognatodonzia. 1985 Jul-Sep;4(3):46-9. [PubMed:3914981 ]
LOTUS database [Link]

Showing NP-Card for 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one (NP0214836)

MOL for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D MOL for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D SDF for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D-SDF for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

PDB for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D PDB for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

SMILES for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

INCHI for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

Structure for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D Structure for NP0214836 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-3-{[(2s,3r,4r,5r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)