NP-MRD: Showing NP-Card for 7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate (NP0199104)

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Record Information

Version

2.0

Created at

2022-09-04 17:40:52 UTC

Updated at

2022-09-04 17:40:52 UTC

NP-MRD ID

NP0199104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate

Description

7-[(Benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate is found in Globularia trichosantha. 7-[(Benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500352D          

 57 63  0  0  0  0            999 V2000
    2.1034   -5.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0400   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6745   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 32 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 56 57  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0199104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2OC=CC3C(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C5=C(CO)CCC45)C=C(COC(=O)C4=CC=CC=C4)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O19/c39-11-17-6-7-19-21(15-52-36(25(17)19)57-38-32(47)30(45)28(43)24(13-41)55-38)34(49)53-22-10-18(14-51-33(48)16-4-2-1-3-5-16)26-20(22)8-9-50-35(26)56-37-31(46)29(44)27(42)23(12-40)54-37/h1-5,8-10,15,19-20,22-24,26-32,35-47H,6-7,11-14H2

> <INCHI_KEY>
DYWZCRDACCTJOZ-UHFFFAOYSA-N

> <FORMULA>
C38H46O19

> <MOLECULAR_WEIGHT>
806.767

> <EXACT_MASS>
806.263329261

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.3902953632621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.234077652

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42727822587247

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905770851045865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615635954

> <JCHEM_POLAR_SURFACE_AREA>
290.04999999999995

> <JCHEM_REFRACTIVITY>
188.84529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       3.926 -10.125   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.593  -9.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.593  -7.815   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.259  -7.045   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.259  -5.505   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.075  -4.735   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.075  -3.195   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.259  -2.425   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.259  -0.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.075  -0.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.408  -0.885   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.873  -0.409   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.349   1.056   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.855   1.376   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.331   2.840   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.886   0.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.410  -1.233   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.440  -2.378   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.947  -2.058   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.977  -3.202   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.501  -4.667   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.995  -4.987   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.519  -6.452   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.013  -6.772   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.982  -5.627   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.549  -7.596   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.074  -9.061   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.056  -7.276   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.086  -8.420   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.532  -5.811   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.038  -5.491   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.422  -0.593   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.829   0.033   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.163  -0.737   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.497   0.033   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.668   1.565   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.162   1.885   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.392   0.551   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.778  -1.655   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.873  -2.901   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.349  -4.366   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.318  -5.510   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.794  -6.975   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.301  -7.295   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.764  -8.119   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.257  -7.799   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.773  -8.943   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.297 -10.408   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.209 -10.728   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.240  -9.584   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.408  -2.425   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.593  -4.735   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.593  -3.195   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.926  -5.505   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.260  -4.735   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.926  -7.045   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.260  -7.815   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33   38                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   16   32                                                  
CONECT   39   12   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   40    7   11                                                  
CONECT   52    5   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
7-[(Benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₈H₄₆O₁₉

Average Mass

806.7670 Da

Monoisotopic Mass

806.26333 Da

IUPAC Name

7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2OC=CC3C(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C5=C(CO)CCC45)C=C(COC(=O)C4=CC=CC=C4)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H46O19/c39-11-17-6-7-19-21(15-52-36(25(17)19)57-38-32(47)30(45)28(43)24(13-41)55-38)34(49)53-22-10-18(14-51-33(48)16-4-2-1-3-5-16)26-20(22)8-9-50-35(26)56-37-31(46)29(44)27(42)23(12-40)54-37/h1-5,8-10,15,19-20,22-24,26-32,35-47H,6-7,11-14H2

InChI Key

DYWZCRDACCTJOZ-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
Globularia trichosantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Benzoate ester
Monoterpenoid
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
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	-0.63	ALOGPS
logP	-2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	188.85 m³·mol⁻¹	ChemAxon
Polarizability	80.39 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

73809346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate (NP0199104)

MOL for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0199104 (7-[(benzoyloxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h-cyclopenta[c]pyran-4-carboxylate)