NP-MRD: Showing NP-Card for 2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate (NP0143991)

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Record Information

Version

2.0

Created at

2022-09-01 22:51:48 UTC

Updated at

2022-09-01 22:51:48 UTC

NP-MRD ID

NP0143991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

Description

6-({6-[(5-{[4,5-Dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxo-9H-xanthen-4-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 6-({6-[(5-{[4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxo-9H-xanthen-4-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200512D          

 68 75  0  0  0  0            999 V2000
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  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
 13 14  1  0  0  0  0
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 29 51  2  0  0  0  0
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 18 53  2  0  0  0  0
 22 53  1  0  0  0  0
 16 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 11 56  1  0  0  0  0
 56 57  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
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  4 60  1  0  0  0  0
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  2 62  1  0  0  0  0
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 67 68  2  0  0  0  0
 62 68  1  0  0  0  0
M  END

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
   -7.6040    1.9444    2.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2236    0.9834    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022200512D          

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M  END
> <DATABASE_ID>
NP0143991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C3OC4=C(OC5OC(CO)C(OC6OC(CO)C(OC(=O)C7=CC=C(O)C=C7)C(O)C6O)C(O)C5O)C=CC=C4C(=O)C3=CC=C2)C(OC(=O)C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H46O23/c46-15-26-30(52)31(53)40(67-42(59)19-9-13-21(50)14-10-19)45(62-26)61-25-6-2-4-23-29(51)22-3-1-5-24(36(22)65-37(23)25)60-43-34(56)33(55)39(28(17-48)63-43)68-44-35(57)32(54)38(27(16-47)64-44)66-41(58)18-7-11-20(49)12-8-18/h1-14,26-28,30-35,38-40,43-50,52-57H,15-17H2

> <INCHI_KEY>
BGZRIXRLEGZUKI-UHFFFAOYSA-N

> <FORMULA>
C45H46O23

> <MOLECULAR_WEIGHT>
954.84

> <EXACT_MASS>
954.242987741

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
90.87825293164947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxo-9H-xanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.42900679866666586

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.79214524250379

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.19025514164188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649125367341173

> <JCHEM_POLAR_SURFACE_AREA>
356.81

> <JCHEM_REFRACTIVITY>
221.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   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  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   56                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   54                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   53                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   51                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   51                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
CONECT   51   29   25   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   18   22                                                  
CONECT   54   16   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   11   57                                                  
CONECT   57   56                                                            
CONECT   58    9   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    4   61                                                  
CONECT   61   60                                                            
CONECT   62    2   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   62                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Value	Source
6-({6-[(5-{[4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxo-9H-xanthen-4-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₄₅H₄₆O₂₃

Average Mass

954.8400 Da

Monoisotopic Mass

954.24299 Da

IUPAC Name

2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxo-9H-xanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C3OC4=C(OC5OC(CO)C(OC6OC(CO)C(OC(=O)C7=CC=C(O)C=C7)C(O)C6O)C(O)C5O)C=CC=C4C(=O)C3=CC=C2)C(OC(=O)C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C45H46O23/c46-15-26-30(52)31(53)40(67-42(59)19-9-13-21(50)14-10-19)45(62-26)61-25-6-2-4-23-29(51)22-3-1-5-24(36(22)65-37(23)25)60-43-34(56)33(55)39(28(17-48)63-43)68-44-35(57)32(54)38(27(16-47)64-44)66-41(58)18-7-11-20(49)12-8-18/h1-14,26-28,30-35,38-40,43-50,52-57H,15-17H2

InChI Key

BGZRIXRLEGZUKI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
P-hydroxybenzoic acid alkyl ester
Chromone
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Acetal
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	1.08	ALOGPS
logP	0.43	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	356.81 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	221.09 m³·mol⁻¹	ChemAxon
Polarizability	90.88 Å³	ChemAxon
Number of Rings	8	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

163062996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate (NP0143991)

MOL for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

3D MOL for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

3D SDF for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

3D-SDF for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

PDB for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

3D PDB for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

SMILES for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

INCHI for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

Structure for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)

3D Structure for NP0143991 (2-({5-[(5-{[3,4-dihydroxy-5-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-9-oxoxanthen-4-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxybenzoate)