NP-MRD: Showing NP-Card for 4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate (NP0195308)

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Record Information

Version

2.0

Created at

2022-09-04 13:08:30 UTC

Updated at

2022-09-04 13:08:31 UTC

NP-MRD ID

NP0195308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

Description

3-(Acetyloxy)-6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-4-yl acetate belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate is found in Justicia patentiflora. 3-(Acetyloxy)-6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507532D          

 54 60  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    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
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  6 34  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004251507532D          

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    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6864   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 20  1  0  0  0  0
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 10 22  1  0  0  0  0
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 24 25  2  0  0  0  0
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 27 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 49  1  0  0  0  0
 40 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
  3 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=C1)C(OC1OC(COC3OCC(O)C(O)C3O)C(OC(C)=O)C(OC(C)=O)C1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O18/c1-14(37)51-32-25(12-48-35-29(41)28(40)20(39)11-47-35)53-36(30(42)33(32)52-15(2)38)54-31-18-9-23(45-4)22(44-3)8-17(18)26(27-19(31)10-46-34(27)43)16-5-6-21-24(7-16)50-13-49-21/h5-9,20,25,28-30,32-33,35-36,39-42H,10-13H2,1-4H3

> <INCHI_KEY>
ZLISWFCCPJPGDP-UHFFFAOYSA-N

> <FORMULA>
C36H38O18

> <MOLECULAR_WEIGHT>
758.682

> <EXACT_MASS>
758.205814384

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.31069170909818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.6426598383333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.516653320473456

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967983891171999

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265804040847843

> <JCHEM_POLAR_SURFACE_AREA>
233.65999999999994

> <JCHEM_REFRACTIVITY>
175.79669999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         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       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.038  -1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.609  -4.251   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.015  -9.206   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.483  -9.367   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.857  -7.960   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27    8   33                                                  
CONECT   33   32                                                            
CONECT   34    6   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   34   40                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48   41                                                       
CONECT   50   40    5   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-4-yl acetic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₈

Average Mass

758.6820 Da

Monoisotopic Mass

758.20581 Da

IUPAC Name

4-(acetyloxy)-6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

Traditional Name

4-(acetyloxy)-6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C(OC1OC(COC3OCC(O)C(O)C3O)C(OC(C)=O)C(OC(C)=O)C1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C36H38O18/c1-14(37)51-32-25(12-48-35-29(41)28(40)20(39)11-47-35)53-36(30(42)33(32)52-15(2)38)54-31-18-9-23(45-4)22(44-3)8-17(18)26(27-19(31)10-46-34(27)43)16-5-6-21-24(7-16)50-13-49-21/h5-9,20,25,28-30,32-33,35-36,39-42H,10-13H2,1-4H3

InChI Key

ZLISWFCCPJPGDP-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
Justicia patentiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.51	ALOGPS
logP	0.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	233.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.8 m³·mol⁻¹	ChemAxon
Polarizability	74.31 Å³	ChemAxon
Number of Rings	7	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

85419440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate (NP0195308)

MOL for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D MOL for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D SDF for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D-SDF for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

PDB for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D PDB for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

SMILES for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

INCHI for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

Structure for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D Structure for NP0195308 (4-(acetyloxy)-6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)