NP-MRD: Showing NP-Card for [3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0324971)

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Record Information

Version

2.0

Created at

2022-09-12 05:22:19 UTC

Updated at

2022-09-12 05:22:20 UTC

NP-MRD ID

NP0324971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Description

[3,4-Bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is found in Gentiana straminea. [3,4-Bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520082D          

 53 57  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    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   -1.6500    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
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  8 24  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004191520082D          

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   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
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 25 49  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(COC(=O)C2=CC=CC(OC3OC(CO)C(O)C(O)C3O)=C2O)OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-4-16-30(47-11-17-29(43)45-9-8-33(16,17)44)53-32-25(41)27(49-14(3)36)26(48-13(2)35)20(52-32)12-46-28(42)15-6-5-7-18(21(15)37)50-31-24(40)23(39)22(38)19(10-34)51-31/h4-7,11,16,19-20,22-27,30-32,34,37-41,44H,1,8-10,12H2,2-3H3

> <INCHI_KEY>
VYOJJIBIOPHKFY-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.663

> <EXACT_MASS>
756.211293688

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.52602381210518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.9478574176666651

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.946565857629835

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.114426708201115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549124198

> <JCHEM_POLAR_SURFACE_AREA>
292.96

> <JCHEM_REFRACTIVITY>
166.80290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,5H,6H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   47                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   30   48                                                  
CONECT   48   47                                                            
CONECT   49   25    5   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
[3,4-Bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₃₃H₄₀O₂₀

Average Mass

756.6630 Da

Monoisotopic Mass

756.21129 Da

IUPAC Name

[3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

[3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,5H,6H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(COC(=O)C2=CC=CC(OC3OC(CO)C(O)C(O)C3O)=C2O)OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C1OC(C)=O

InChI Identifier

InChI=1S/C33H40O20/c1-4-16-30(47-11-17-29(43)45-9-8-33(16,17)44)53-32-25(41)27(49-14(3)36)26(48-13(2)35)20(52-32)12-46-28(42)15-6-5-7-18(21(15)37)50-31-24(40)23(39)22(38)19(10-34)51-31/h4-7,11,16,19-20,22-27,30-32,34,37-41,44H,1,8-10,12H2,2-3H3

InChI Key

VYOJJIBIOPHKFY-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
Gentiana straminea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
O-glycosyl compound
O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Phenol ether
Phenol
Delta_valerolactone
1-hydroxy-4-unsubstituted benzenoid
Delta valerolactone
Sugar acid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	0.14	ALOGPS
logP	-0.95	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	292.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.8 m³·mol⁻¹	ChemAxon
Polarizability	71.53 Å³	ChemAxon
Number of Rings	5	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-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate (NP0324971)

MOL for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D MOL for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D SDF for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D-SDF for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

PDB for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D PDB for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

SMILES for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

INCHI for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

Structure for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)

3D Structure for NP0324971 ([3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3h,4h,5h,6h-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate)