NP-MRD: Showing NP-Card for 10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0315739)

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Record Information

Version

2.0

Created at

2022-09-11 14:31:19 UTC

Updated at

2022-09-11 14:31:19 UTC

NP-MRD ID

NP0315739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

Description

10-[(3-Carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on 10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216312D          

 70 77  0  0  0  0            999 V2000
    3.8174   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7627   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -3.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -4.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -5.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5804   -2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4305   -1.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
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 63 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
   -2.7120    3.7236    3.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    2.8412    2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    2.7329    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112216312D          

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 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C2C(=C1O)C(=O)C1=C(C=C(O)C(C(O)=O)=C1C)C2(C)OOC1(C)C2=CC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)=C(C(O)=O)C(C)=C2C(=O)C2=C1C=CC(C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)37(56)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)38(57)28-18(4)30(44(63)64)24(12-22(28)48)65-46-41(60)42(36(55)26(14-50)67-46)68-45-40(59)39(58)35(54)25(13-49)66-45/h7-12,25-26,35-36,39-42,45-46,49-55,58-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)

> <INCHI_KEY>
CWPSEWUMAYAMCN-UHFFFAOYSA-N

> <FORMULA>
C48H50O22

> <MOLECULAR_WEIGHT>
978.906

> <EXACT_MASS>
978.27937325

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
95.09807119045855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <JCHEM_LOGP>
4.647760557000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4224773452491424

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4468055696389124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345400797

> <JCHEM_POLAR_SURFACE_AREA>
366.41999999999996

> <JCHEM_REFRACTIVITY>
237.75650000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
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HETATM    3  C   UNK     0       6.301  -6.162   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.157  -5.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.692  -5.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.372  -7.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.517  -8.144   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.196  -9.650   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.908  -7.589   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.587  -9.096   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.763  -6.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.083  -5.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.061  -4.022   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.526  -4.498   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.670  -3.467   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.846  -6.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.311  -6.480   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.455  -5.450   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.631  -7.986   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.701  -7.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.022  -8.541   0.000  0.00  0.00           C+0
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HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.991  -1.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
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HETATM   44  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   11   21                                                  
CONECT   21   20                                                            
CONECT   22   12    5   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   64                                             
CONECT   27   26                                                            
CONECT   28   26   29   60                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   54                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   52                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   39   32   53                                                  
CONECT   53   52                                                            
CONECT   54   30   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   54   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   28   61                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   69                                                  
CONECT   64   63   26   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   63   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END

View in JSmol

Synonyms

Value	Source
10-[(3-Carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylate	Generator

Chemical Formula

C₄₈H₅₀O₂₂

Average Mass

978.9060 Da

Monoisotopic Mass

978.27937 Da

IUPAC Name

10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CC=C2C(=C1O)C(=O)C1=C(C=C(O)C(C(O)=O)=C1C)C2(C)OOC1(C)C2=CC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)=C(C(O)=O)C(C)=C2C(=O)C2=C1C=CC(C)=C2O

InChI Identifier

InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)37(56)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)38(57)28-18(4)30(44(63)64)24(12-22(28)48)65-46-41(60)42(36(55)26(14-50)67-46)68-45-40(59)39(58)35(54)25(13-49)66-45/h7-12,25-26,35-36,39-42,45-46,49-55,58-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)

InChI Key

CWPSEWUMAYAMCN-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 anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Dialkyl peroxide
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Aldehyde
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	4.65	ChemAxon
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	366.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	237.76 m³·mol⁻¹	ChemAxon
Polarizability	95.1 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

56671611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0315739)

MOL for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D MOL for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D SDF for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D-SDF for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

PDB for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D PDB for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

SMILES for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

INCHI for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

Structure for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D Structure for NP0315739 (10-[(3-carboxy-2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)