NP-MRD: Showing NP-Card for [5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate (NP0154947)

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Record Information

Version

2.0

Created at

2022-09-02 11:55:59 UTC

Updated at

2022-09-02 11:55:59 UTC

NP-MRD ID

NP0154947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate

Description

[5'-(Acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a-yl]methyl acetate belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on [5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213552D          

 48 53  0  0  0  0            999 V2000
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022213552D          

 48 53  0  0  0  0            999 V2000
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    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 15 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)C2=C(O)C3=C(O)C(=CC=C3OC2(COC(C)=O)C1O)C1=CC=C2OC3(CO)C(OC(C)=O)C(C)CC(=O)C3=C(O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O14/c1-13-9-19(38)26-30(43)24-22(48-34(26,31(13)44)12-45-15(3)36)8-6-18(28(24)41)17-5-7-21-23(27(17)40)29(42)25-20(39)10-14(2)32(46-16(4)37)33(25,11-35)47-21/h5-8,13-14,31-32,35,40-44H,9-12H2,1-4H3

> <INCHI_KEY>
CTKPNHQDMNIYHE-UHFFFAOYSA-N

> <FORMULA>
C34H34O14

> <MOLECULAR_WEIGHT>
666.632

> <EXACT_MASS>
666.194855775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.05262420509702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a-yl]methyl acetate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.8349490020000008

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.582725667214573

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.915072987856165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1523153344681187

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
165.38000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a-yl]methyl acetate

> <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  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41   47                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   21   33   35                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   15                                                       
CONECT   36   11   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    8   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    6   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
[5'-(Acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[2,2'-bixanthene]-10a-yl]methyl acetic acid	Generator

Chemical Formula

C₃₄H₃₄O₁₄

Average Mass

666.6320 Da

Monoisotopic Mass

666.19486 Da

IUPAC Name

[5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a-yl]methyl acetate

Traditional Name

[5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2=C(O)C3=C(O)C(=CC=C3OC2(COC(C)=O)C1O)C1=CC=C2OC3(CO)C(OC(C)=O)C(C)CC(=O)C3=C(O)C2=C1O

InChI Identifier

InChI=1S/C34H34O14/c1-13-9-19(38)26-30(43)24-22(48-34(26,31(13)44)12-45-15(3)36)8-6-18(28(24)41)17-5-7-21-23(27(17)40)29(42)25-20(39)10-14(2)32(46-16(4)37)33(25,11-35)47-21/h5-8,13-14,31-32,35,40-44H,9-12H2,1-4H3

InChI Key

CTKPNHQDMNIYHE-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	1.68	ALOGPS
logP	0.83	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.92	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.38 m³·mol⁻¹	ChemAxon
Polarizability	67.05 Å³	ChemAxon
Number of Rings	6	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

163060325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate (NP0154947)

MOL for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

3D MOL for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

3D SDF for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

3D-SDF for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

PDB for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

3D PDB for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

SMILES for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

INCHI for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

Structure for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)

3D Structure for NP0154947 ([5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5h,5'h,6h,6'h,7h,7'h-[2,2'-bixanthen]-10a-yl]methyl acetate)